6-methyl-19-oxa-1,6,13-triaza-39-azoniadodecacyclo[22.16.1.14,14.02,23.03,20.04,39.05,13.07,12.028,41.029,34.035,40.018,42]dotetraconta-2(23),3(20),7,9,11,14(42),15,17,21,24(41),25,27,29,31,33,35(40),36,38-octadecaene;39-methyl-26-oxa-4,32,39-triaza-6-azoniadodecacyclo[25.13.1.14,11.01,6.02,25.03,22.05,10.016,21.031,41.032,40.033,38.015,42]dotetraconta-2(25),3(22),5(10),6,8,11(42),12,14,16,18,20,23,27,29,31(41),33,35,37-octadecaene;3-methyl-16-oxa-3,10,22-triaza-39-azoniaundecacyclo[19.18.1.11,11.122,35.02,10.04,9.017,40.023,28.029,34.015,42.039,41]dotetraconta-4,6,8,11(42),12,14,17,19,21(40),23,25,27,29,31,33,35(41),36,38-octadecaene;38-methyl-25-oxa-8,31,38-triaza-2-azoniaundecacyclo[19.18.2.11,26.02,7.08,41.09,14.015,20.024,40.031,39.032,37.030,42]dotetraconta-2,4,6,9,11,13,15,17,19,21(41),22,24(40),26,28,30(42),32,34,36-octadecaene;6,24,24-trimethyl-19-oxa-1,6,13-triaza-40-azoniadodecacyclo[23.16.1.14,14.02,23.03,20.04,40.05,13.07,12.029,42.030,35.036,41.018,43]tritetraconta-2(23),3(20),7,9,11,14(43),15,17,21,25,27,29(42),30,32,34,36(41),37,39-octadecaene;11,11,40-trimethyl-27-oxa-4,33,40-triaza-6-azoniadodecacyclo[26.13.1.14,12.01,6.02,26.03,23.05,10.017,22.032,42.033,41.034,39.016,43]tritetraconta-2(26),3(23),5(10),6,8,12,14,16(43),17,19,21,24,28,30,32(42),34,36,38-octadecaene

C234H154N24O6+6 — CID 157147047

IUPAC6-methyl-19-oxa-1,6,13-triaza-39-azoniadodecacyclo[22.16.1.14,14.02,23.03,20.04,39.05,13.07,12.028,41.029,34.035,40.018,42]dotetraconta-2(23),3(20),7,9,11,14(42),15,17,21,24(41),25,27,29,31,33,35(40),36,38-octadecaene;39-methyl-26-oxa-4,32,39-triaza-6-azoniadodecacyclo[25.13.1.14,11.01,6.02,25.03,22.05,10.016,21.031,41.032,40.033,38.015,42]dotetraconta-2(25),3(22),5(10),6,8,11(42),12,14,16,18,20,23,27,29,31(41),33,35,37-octadecaene;3-methyl-16-oxa-3,10,22-triaza-39-azoniaundecacyclo[19.18.1.11,11.122,35.02,10.04,9.017,40.023,28.029,34.015,42.039,41]dotetraconta-4,6,8,11(42),12,14,17,19,21(40),23,25,27,29,31,33,35(41),36,38-octadecaene;38-methyl-25-oxa-8,31,38-triaza-2-azoniaundecacyclo[19.18.2.11,26.02,7.08,41.09,14.015,20.024,40.031,39.032,37.030,42]dotetraconta-2,4,6,9,11,13,15,17,19,21(41),22,24(40),26,28,30(42),32,34,36-octadecaene;6,24,24-trimethyl-19-oxa-1,6,13-triaza-40-azoniadodecacyclo[23.16.1.14,14.02,23.03,20.04,40.05,13.07,12.029,42.030,35.036,41.018,43]tritetraconta-2(23),3(20),7,9,11,14(43),15,17,21,25,27,29(42),30,32,34,36(41),37,39-octadecaene;11,11,40-trimethyl-27-oxa-4,33,40-triaza-6-azoniadodecacyclo[26.13.1.14,12.01,6.02,26.03,23.05,10.017,22.032,42.033,41.034,39.016,43]tritetraconta-2(26),3(23),5(10),6,8,12,14,16(43),17,19,21,24,28,30,32(42),34,36,38-octadecaene
SMILESCN1c2ccccc2N2c3cccc4c3C3(c5c(ccc6c5-n5c7c(cccc7c7ccc[n+]3c75)-c3ccccc3-6)O4)C12.CN1c2ccccc2N2c3cccc4c3C3(c5c(ccc6c5N(c5ccccc5-c5ccccc5-6)c5cccc[n+]53)O4)C12.CN1c2ccccc2N2c3cccc4c3C3(c5c(ccc6c5N5c7c(cccc7C(C)(C)c7ccc[n+]3c75)-c3ccccc3-6)O4)C12.CN1c2ccccc2N2c3cccc4c3C3(c5c(ccc6c5N5c7c(cccc7C6(C)C)-c6ccccc6-c6ccc[n+]3c65)O4)C12.CN1c2ccccc2N2c3cccc4c3C3(c5c(ccc6c7cccc8c7n(c56)-c5c(ccc[n+]53)-c3ccccc3-8)O4)C12.CN1c2ccccc2N2c3cccc4c3C3(c5c(cccc5N5c6ccccc6-c6ccccc6-c6ccc[n+]3c65)O4)C12
InChIInChI=1S/2C41H29N4O.2C38H23N4O.2C38H25N4O/c1-40(2)27-15-8-13-25-23-11-4-5-12-24(23)26-14-10-22-43-38(26)45(36(25)27)37-28(40)20-21-33-35(37)41(43)34-31(18-9-19-32(34)46-33)44-30-17-7-6-16-29(30)42(3)39(41)44;1-40(2)27-14-8-13-25-23-11-4-5-12-24(23)26-20-21-33-35-37(26)45(36(25)27)38-28(40)15-10-22-43(38)41(35)34-31(18-9-19-32(34)46-33)44-30-17-7-6-16-29(30)42(3)39(41)44;1-39-27-14-4-5-15-28(27)41-29-16-7-17-30-32(29)38(37(39)41)33-31(43-30)19-18-25-24-12-6-11-23-21-9-2-3-10-22(21)26-13-8-20-40(38)36(26)42(34(23)24)35(25)33;1-39-27-14-4-5-15-28(27)41-29-16-7-17-30-32(29)38(37(39)41)33-31(43-30)19-18-25-22-10-3-2-9-21(22)23-11-6-12-24-26-13-8-20-40(38)36(26)42(34(23)24)35(25)33;1-39-28-16-6-7-17-29(28)42-31-19-9-21-33-35(31)38(37(39)42)34-30(18-8-20-32(34)43-33)41-27-15-5-4-13-25(27)23-11-2-3-12-24(23)26-14-10-22-40(38)36(26)41;1-39-28-15-6-7-16-29(28)41-30-17-10-18-31-34(30)38(37(39)41)35-32(43-31)21-20-26-24-12-3-2-11-23(24)25-13-4-5-14-27(25)42(36(26)35)33-19-8-9-22-40(33)38/h2*4-22,39H,1-3H3;2*2-20,37H,1H3;2*2-22,37H,1H3/q6*+1
InChIKeyXHVLAOVPTQWMSB-UHFFFAOYSA-N
MW3397.97 g/mol
LogP49.91
Rot. Bonds

About 6-methyl-19-oxa-1,6,13-triaza-39-azoniadodecacyclo[22.16.1.14,14.02,23.03,20.04,39.05,13.07,12.028,41.029,34.035,40.018,42]dotetraconta-2(23),3(20),7,9,11,14(42),15,17,21,24(41),25,27,29,31,33,35(40),36,38-octadecaene;39-methyl-26-oxa-4,32,39-triaza-6-azoniadodecacyclo[25.13.1.14,11.01,6.02,25.03,22.05,10.016,21.031,41.032,40.033,38.015,42]dotetraconta-2(25),3(22),5(10),6,8,11(42),12,14,16,18,20,23,27,29,31(41),33,35,37-octadecaene;3-methyl-16-oxa-3,10,22-triaza-39-azoniaundecacyclo[19.18.1.11,11.122,35.02,10.04,9.017,40.023,28.029,34.015,42.039,41]dotetraconta-4,6,8,11(42),12,14,17,19,21(40),23,25,27,29,31,33,35(41),36,38-octadecaene;38-methyl-25-oxa-8,31,38-triaza-2-azoniaundecacyclo[19.18.2.11,26.02,7.08,41.09,14.015,20.024,40.031,39.032,37.030,42]dotetraconta-2,4,6,9,11,13,15,17,19,21(41),22,24(40),26,28,30(42),32,34,36-octadecaene;6,24,24-trimethyl-19-oxa-1,6,13-triaza-40-azoniadodecacyclo[23.16.1.14,14.02,23.03,20.04,40.05,13.07,12.029,42.030,35.036,41.018,43]tritetraconta-2(23),3(20),7,9,11,14(43),15,17,21,25,27,29(42),30,32,34,36(41),37,39-octadecaene;11,11,40-trimethyl-27-oxa-4,33,40-triaza-6-azoniadodecacyclo[26.13.1.14,12.01,6.02,26.03,23.05,10.017,22.032,42.033,41.034,39.016,43]tritetraconta-2(26),3(23),5(10),6,8,12,14,16(43),17,19,21,24,28,30,32(42),34,36,38-octadecaene

6-methyl-19-oxa-1,6,13-triaza-39-azoniadodecacyclo[22.16.1.14,14.02,23.03,20.04,39.05,13.07,12.028,41.029,34.035,40.018,42]dotetraconta-2(23),3(20),7,9,11,14(42),15,17,21,24(41),25,27,29,31,33,35(40),36,38-octadecaene;39-methyl-26-oxa-4,32,39-triaza-6-azoniadodecacyclo[25.13.1.14,11.01,6.02,25.03,22.05,10.016,21.031,41.032,40.033,38.015,42]dotetraconta-2(25),3(22),5(10),6,8,11(42),12,14,16,18,20,23,27,29,31(41),33,35,37-octadecaene;3-methyl-16-oxa-3,10,22-triaza-39-azoniaundecacyclo[19.18.1.11,11.122,35.02,10.04,9.017,40.023,28.029,34.015,42.039,41]dotetraconta-4,6,8,11(42),12,14,17,19,21(40),23,25,27,29,31,33,35(41),36,38-octadecaene;38-methyl-25-oxa-8,31,38-triaza-2-azoniaundecacyclo[19.18.2.11,26.02,7.08,41.09,14.015,20.024,40.031,39.032,37.030,42]dotetraconta-2,4,6,9,11,13,15,17,19,21(41),22,24(40),26,28,30(42),32,34,36-octadecaene;6,24,24-trimethyl-19-oxa-1,6,13-triaza-40-azoniadodecacyclo[23.16.1.14,14.02,23.03,20.04,40.05,13.07,12.029,42.030,35.036,41.018,43]tritetraconta-2(23),3(20),7,9,11,14(43),15,17,21,25,27,29(42),30,32,34,36(41),37,39-octadecaene;11,11,40-trimethyl-27-oxa-4,33,40-triaza-6-azoniadodecacyclo[26.13.1.14,12.01,6.02,26.03,23.05,10.017,22.032,42.033,41.034,39.016,43]tritetraconta-2(26),3(23),5(10),6,8,12,14,16(43),17,19,21,24,28,30,32(42),34,36,38-octadecaene (PubChem CID 157147047) has the molecular formula C234H154N24O6+6 and a molecular weight of 3397.97 g/mol. Its IUPAC name is 6-methyl-19-oxa-1,6,13-triaza-39-azoniadodecacyclo[22.16.1.14,14.02,23.03,20.04,39.05,13.07,12.028,41.029,34.035,40.018,42]dotetraconta-2(23),3(20),7,9,11,14(42),15,17,21,24(41),25,27,29,31,33,35(40),36,38-octadecaene;39-methyl-26-oxa-4,32,39-triaza-6-azoniadodecacyclo[25.13.1.14,11.01,6.02,25.03,22.05,10.016,21.031,41.032,40.033,38.015,42]dotetraconta-2(25),3(22),5(10),6,8,11(42),12,14,16,18,20,23,27,29,31(41),33,35,37-octadecaene;3-methyl-16-oxa-3,10,22-triaza-39-azoniaundecacyclo[19.18.1.11,11.122,35.02,10.04,9.017,40.023,28.029,34.015,42.039,41]dotetraconta-4,6,8,11(42),12,14,17,19,21(40),23,25,27,29,31,33,35(41),36,38-octadecaene;38-methyl-25-oxa-8,31,38-triaza-2-azoniaundecacyclo[19.18.2.11,26.02,7.08,41.09,14.015,20.024,40.031,39.032,37.030,42]dotetraconta-2,4,6,9,11,13,15,17,19,21(41),22,24(40),26,28,30(42),32,34,36-octadecaene;6,24,24-trimethyl-19-oxa-1,6,13-triaza-40-azoniadodecacyclo[23.16.1.14,14.02,23.03,20.04,40.05,13.07,12.029,42.030,35.036,41.018,43]tritetraconta-2(23),3(20),7,9,11,14(43),15,17,21,25,27,29(42),30,32,34,36(41),37,39-octadecaene;11,11,40-trimethyl-27-oxa-4,33,40-triaza-6-azoniadodecacyclo[26.13.1.14,12.01,6.02,26.03,23.05,10.017,22.032,42.033,41.034,39.016,43]tritetraconta-2(26),3(23),5(10),6,8,12,14,16(43),17,19,21,24,28,30,32(42),34,36,38-octadecaene.

Molecular Properties

Compound Name6-methyl-19-oxa-1,6,13-triaza-39-azoniadodecacyclo[22.16.1.14,14.02,23.03,20.04,39.05,13.07,12.028,41.029,34.035,40.018,42]dotetraconta-2(23),3(20),7,9,11,14(42),15,17,21,24(41),25,27,29,31,33,35(40),36,38-octadecaene;39-methyl-26-oxa-4,32,39-triaza-6-azoniadodecacyclo[25.13.1.14,11.01,6.02,25.03,22.05,10.016,21.031,41.032,40.033,38.015,42]dotetraconta-2(25),3(22),5(10),6,8,11(42),12,14,16,18,20,23,27,29,31(41),33,35,37-octadecaene;3-methyl-16-oxa-3,10,22-triaza-39-azoniaundecacyclo[19.18.1.11,11.122,35.02,10.04,9.017,40.023,28.029,34.015,42.039,41]dotetraconta-4,6,8,11(42),12,14,17,19,21(40),23,25,27,29,31,33,35(41),36,38-octadecaene;38-methyl-25-oxa-8,31,38-triaza-2-azoniaundecacyclo[19.18.2.11,26.02,7.08,41.09,14.015,20.024,40.031,39.032,37.030,42]dotetraconta-2,4,6,9,11,13,15,17,19,21(41),22,24(40),26,28,30(42),32,34,36-octadecaene;6,24,24-trimethyl-19-oxa-1,6,13-triaza-40-azoniadodecacyclo[23.16.1.14,14.02,23.03,20.04,40.05,13.07,12.029,42.030,35.036,41.018,43]tritetraconta-2(23),3(20),7,9,11,14(43),15,17,21,25,27,29(42),30,32,34,36(41),37,39-octadecaene;11,11,40-trimethyl-27-oxa-4,33,40-triaza-6-azoniadodecacyclo[26.13.1.14,12.01,6.02,26.03,23.05,10.017,22.032,42.033,41.034,39.016,43]tritetraconta-2(26),3(23),5(10),6,8,12,14,16(43),17,19,21,24,28,30,32(42),34,36,38-octadecaene
PubChem CID157147047
Molecular FormulaC234H154N24O6+6
Molecular Weight3397.97 g/mol
Exact Mass3395.25
IUPAC Name6-methyl-19-oxa-1,6,13-triaza-39-azoniadodecacyclo[22.16.1.14,14.02,23.03,20.04,39.05,13.07,12.028,41.029,34.035,40.018,42]dotetraconta-2(23),3(20),7,9,11,14(42),15,17,21,24(41),25,27,29,31,33,35(40),36,38-octadecaene;39-methyl-26-oxa-4,32,39-triaza-6-azoniadodecacyclo[25.13.1.14,11.01,6.02,25.03,22.05,10.016,21.031,41.032,40.033,38.015,42]dotetraconta-2(25),3(22),5(10),6,8,11(42),12,14,16,18,20,23,27,29,31(41),33,35,37-octadecaene;3-methyl-16-oxa-3,10,22-triaza-39-azoniaundecacyclo[19.18.1.11,11.122,35.02,10.04,9.017,40.023,28.029,34.015,42.039,41]dotetraconta-4,6,8,11(42),12,14,17,19,21(40),23,25,27,29,31,33,35(41),36,38-octadecaene;38-methyl-25-oxa-8,31,38-triaza-2-azoniaundecacyclo[19.18.2.11,26.02,7.08,41.09,14.015,20.024,40.031,39.032,37.030,42]dotetraconta-2,4,6,9,11,13,15,17,19,21(41),22,24(40),26,28,30(42),32,34,36-octadecaene;6,24,24-trimethyl-19-oxa-1,6,13-triaza-40-azoniadodecacyclo[23.16.1.14,14.02,23.03,20.04,40.05,13.07,12.029,42.030,35.036,41.018,43]tritetraconta-2(23),3(20),7,9,11,14(43),15,17,21,25,27,29(42),30,32,34,36(41),37,39-octadecaene;11,11,40-trimethyl-27-oxa-4,33,40-triaza-6-azoniadodecacyclo[26.13.1.14,12.01,6.02,26.03,23.05,10.017,22.032,42.033,41.034,39.016,43]tritetraconta-2(26),3(23),5(10),6,8,12,14,16(43),17,19,21,24,28,30,32(42),34,36,38-octadecaene
SMILESCN1c2ccccc2N2c3cccc4c3C3(c5c(ccc6c5-n5c7c(cccc7c7ccc[n+]3c75)-c3ccccc3-6)O4)C12.CN1c2ccccc2N2c3cccc4c3C3(c5c(ccc6c5N(c5ccccc5-c5ccccc5-6)c5cccc[n+]53)O4)C12.CN1c2ccccc2N2c3cccc4c3C3(c5c(ccc6c5N5c7c(cccc7C(C)(C)c7ccc[n+]3c75)-c3ccccc3-6)O4)C12.CN1c2ccccc2N2c3cccc4c3C3(c5c(ccc6c5N5c7c(cccc7C6(C)C)-c6ccccc6-c6ccc[n+]3c65)O4)C12.CN1c2ccccc2N2c3cccc4c3C3(c5c(ccc6c7cccc8c7n(c56)-c5c(ccc[n+]53)-c3ccccc3-8)O4)C12.CN1c2ccccc2N2c3cccc4c3C3(c5c(cccc5N5c6ccccc6-c6ccccc6-c6ccc[n+]3c65)O4)C12
InChIInChI=1S/2C41H29N4O.2C38H23N4O.2C38H25N4O/c1-40(2)27-15-8-13-25-23-11-4-5-12-24(23)26-14-10-22-43-38(26)45(36(25)27)37-28(40)20-21-33-35(37)41(43)34-31(18-9-19-32(34)46-33)44-30-17-7-6-16-29(30)42(3)39(41)44;1-40(2)27-14-8-13-25-23-11-4-5-12-24(23)26-20-21-33-35-37(26)45(36(25)27)38-28(40)15-10-22-43(38)41(35)34-31(18-9-19-32(34)46-33)44-30-17-7-6-16-29(30)42(3)39(41)44;1-39-27-14-4-5-15-28(27)41-29-16-7-17-30-32(29)38(37(39)41)33-31(43-30)19-18-25-24-12-6-11-23-21-9-2-3-10-22(21)26-13-8-20-40(38)36(26)42(34(23)24)35(25)33;1-39-27-14-4-5-15-28(27)41-29-16-7-17-30-32(29)38(37(39)41)33-31(43-30)19-18-25-22-10-3-2-9-21(22)23-11-6-12-24-26-13-8-20-40(38)36(26)42(34(23)24)35(25)33;1-39-28-16-6-7-17-29(28)42-31-19-9-21-33-35(31)38(37(39)42)34-30(18-8-20-32(34)43-33)41-27-15-5-4-13-25(27)23-11-2-3-12-24(23)26-14-10-22-40(38)36(26)41;1-39-28-15-6-7-16-29(28)41-30-17-10-18-31-34(30)38(37(39)41)35-32(43-31)21-20-26-24-12-3-2-11-23(24)25-13-4-5-14-27(25)42(36(26)35)33-19-8-9-22-40(33)38/h2*4-22,39H,1-3H3;2*2-20,37H,1H3;2*2-22,37H,1H3/q6*+1
InChIKeyXHVLAOVPTQWMSB-UHFFFAOYSA-N
XLogP49.91
TPSA140.36 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003397.97
LogP ≤ 549.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-methyl-19-oxa-1,6,13-triaza-39-azoniadodecacyclo[22.16.1.14,14.02,23.03,20.04,39.05,13.07,12.028,41.029,34.035,40.018,42]dotetraconta-2(23),3(20),7,9,11,14(42),15,17,21,24(41),25,27,29,31,33,35(40),36,38-octadecaene;39-methyl-26-oxa-4,32,39-triaza-6-azoniadodecacyclo[25.13.1.14,11.01,6.02,25.03,22.05,10.016,21.031,41.032,40.033,38.015,42]dotetraconta-2(25),3(22),5(10),6,8,11(42),12,14,16,18,20,23,27,29,31(41),33,35,37-octadecaene;3-methyl-16-oxa-3,10,22-triaza-39-azoniaundecacyclo[19.18.1.11,11.122,35.02,10.04,9.017,40.023,28.029,34.015,42.039,41]dotetraconta-4,6,8,11(42),12,14,17,19,21(40),23,25,27,29,31,33,35(41),36,38-octadecaene;38-methyl-25-oxa-8,31,38-triaza-2-azoniaundecacyclo[19.18.2.11,26.02,7.08,41.09,14.015,20.024,40.031,39.032,37.030,42]dotetraconta-2,4,6,9,11,13,15,17,19,21(41),22,24(40),26,28,30(42),32,34,36-octadecaene;6,24,24-trimethyl-19-oxa-1,6,13-triaza-40-azoniadodecacyclo[23.16.1.14,14.02,23.03,20.04,40.05,13.07,12.029,42.030,35.036,41.018,43]tritetraconta-2(23),3(20),7,9,11,14(43),15,17,21,25,27,29(42),30,32,34,36(41),37,39-octadecaene;11,11,40-trimethyl-27-oxa-4,33,40-triaza-6-azoniadodecacyclo[26.13.1.14,12.01,6.02,26.03,23.05,10.017,22.032,42.033,41.034,39.016,43]tritetraconta-2(26),3(23),5(10),6,8,12,14,16(43),17,19,21,24,28,30,32(42),34,36,38-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-19-oxa-1,6,13-triaza-39-azoniadodecacyclo[22.16.1.14,14.02,23.03,20.04,39.05,13.07,12.028,41.029,34.035,40.018,42]dotetraconta-2(23),3(20),7,9,11,14(42),15,17,21,24(41),25,27,29,31,33,35(40),36,38-octadecaene;39-methyl-26-oxa-4,32,39-triaza-6-azoniadodecacyclo[25.13.1.14,11.01,6.02,25.03,22.05,10.016,21.031,41.032,40.033,38.015,42]dotetraconta-2(25),3(22),5(10),6,8,11(42),12,14,16,18,20,23,27,29,31(41),33,35,37-octadecaene;3-methyl-16-oxa-3,10,22-triaza-39-azoniaundecacyclo[19.18.1.11,11.122,35.02,10.04,9.017,40.023,28.029,34.015,42.039,41]dotetraconta-4,6,8,11(42),12,14,17,19,21(40),23,25,27,29,31,33,35(41),36,38-octadecaene;38-methyl-25-oxa-8,31,38-triaza-2-azoniaundecacyclo[19.18.2.11,26.02,7.08,41.09,14.015,20.024,40.031,39.032,37.030,42]dotetraconta-2,4,6,9,11,13,15,17,19,21(41),22,24(40),26,28,30(42),32,34,36-octadecaene;6,24,24-trimethyl-19-oxa-1,6,13-triaza-40-azoniadodecacyclo[23.16.1.14,14.02,23.03,20.04,40.05,13.07,12.029,42.030,35.036,41.018,43]tritetraconta-2(23),3(20),7,9,11,14(43),15,17,21,25,27,29(42),30,32,34,36(41),37,39-octadecaene;11,11,40-trimethyl-27-oxa-4,33,40-triaza-6-azoniadodecacyclo[26.13.1.14,12.01,6.02,26.03,23.05,10.017,22.032,42.033,41.034,39.016,43]tritetraconta-2(26),3(23),5(10),6,8,12,14,16(43),17,19,21,24,28,30,32(42),34,36,38-octadecaene?
The IUPAC name of 6-methyl-19-oxa-1,6,13-triaza-39-azoniadodecacyclo[22.16.1.14,14.02,23.03,20.04,39.05,13.07,12.028,41.029,34.035,40.018,42]dotetraconta-2(23),3(20),7,9,11,14(42),15,17,21,24(41),25,27,29,31,33,35(40),36,38-octadecaene;39-methyl-26-oxa-4,32,39-triaza-6-azoniadodecacyclo[25.13.1.14,11.01,6.02,25.03,22.05,10.016,21.031,41.032,40.033,38.015,42]dotetraconta-2(25),3(22),5(10),6,8,11(42),12,14,16,18,20,23,27,29,31(41),33,35,37-octadecaene;3-methyl-16-oxa-3,10,22-triaza-39-azoniaundecacyclo[19.18.1.11,11.122,35.02,10.04,9.017,40.023,28.029,34.015,42.039,41]dotetraconta-4,6,8,11(42),12,14,17,19,21(40),23,25,27,29,31,33,35(41),36,38-octadecaene;38-methyl-25-oxa-8,31,38-triaza-2-azoniaundecacyclo[19.18.2.11,26.02,7.08,41.09,14.015,20.024,40.031,39.032,37.030,42]dotetraconta-2,4,6,9,11,13,15,17,19,21(41),22,24(40),26,28,30(42),32,34,36-octadecaene;6,24,24-trimethyl-19-oxa-1,6,13-triaza-40-azoniadodecacyclo[23.16.1.14,14.02,23.03,20.04,40.05,13.07,12.029,42.030,35.036,41.018,43]tritetraconta-2(23),3(20),7,9,11,14(43),15,17,21,25,27,29(42),30,32,34,36(41),37,39-octadecaene;11,11,40-trimethyl-27-oxa-4,33,40-triaza-6-azoniadodecacyclo[26.13.1.14,12.01,6.02,26.03,23.05,10.017,22.032,42.033,41.034,39.016,43]tritetraconta-2(26),3(23),5(10),6,8,12,14,16(43),17,19,21,24,28,30,32(42),34,36,38-octadecaene (CID 157147047) is 6-methyl-19-oxa-1,6,13-triaza-39-azoniadodecacyclo[22.16.1.14,14.02,23.03,20.04,39.05,13.07,12.028,41.029,34.035,40.018,42]dotetraconta-2(23),3(20),7,9,11,14(42),15,17,21,24(41),25,27,29,31,33,35(40),36,38-octadecaene;39-methyl-26-oxa-4,32,39-triaza-6-azoniadodecacyclo[25.13.1.14,11.01,6.02,25.03,22.05,10.016,21.031,41.032,40.033,38.015,42]dotetraconta-2(25),3(22),5(10),6,8,11(42),12,14,16,18,20,23,27,29,31(41),33,35,37-octadecaene;3-methyl-16-oxa-3,10,22-triaza-39-azoniaundecacyclo[19.18.1.11,11.122,35.02,10.04,9.017,40.023,28.029,34.015,42.039,41]dotetraconta-4,6,8,11(42),12,14,17,19,21(40),23,25,27,29,31,33,35(41),36,38-octadecaene;38-methyl-25-oxa-8,31,38-triaza-2-azoniaundecacyclo[19.18.2.11,26.02,7.08,41.09,14.015,20.024,40.031,39.032,37.030,42]dotetraconta-2,4,6,9,11,13,15,17,19,21(41),22,24(40),26,28,30(42),32,34,36-octadecaene;6,24,24-trimethyl-19-oxa-1,6,13-triaza-40-azoniadodecacyclo[23.16.1.14,14.02,23.03,20.04,40.05,13.07,12.029,42.030,35.036,41.018,43]tritetraconta-2(23),3(20),7,9,11,14(43),15,17,21,25,27,29(42),30,32,34,36(41),37,39-octadecaene;11,11,40-trimethyl-27-oxa-4,33,40-triaza-6-azoniadodecacyclo[26.13.1.14,12.01,6.02,26.03,23.05,10.017,22.032,42.033,41.034,39.016,43]tritetraconta-2(26),3(23),5(10),6,8,12,14,16(43),17,19,21,24,28,30,32(42),34,36,38-octadecaene.
What is the SMILES notation for 6-methyl-19-oxa-1,6,13-triaza-39-azoniadodecacyclo[22.16.1.14,14.02,23.03,20.04,39.05,13.07,12.028,41.029,34.035,40.018,42]dotetraconta-2(23),3(20),7,9,11,14(42),15,17,21,24(41),25,27,29,31,33,35(40),36,38-octadecaene;39-methyl-26-oxa-4,32,39-triaza-6-azoniadodecacyclo[25.13.1.14,11.01,6.02,25.03,22.05,10.016,21.031,41.032,40.033,38.015,42]dotetraconta-2(25),3(22),5(10),6,8,11(42),12,14,16,18,20,23,27,29,31(41),33,35,37-octadecaene;3-methyl-16-oxa-3,10,22-triaza-39-azoniaundecacyclo[19.18.1.11,11.122,35.02,10.04,9.017,40.023,28.029,34.015,42.039,41]dotetraconta-4,6,8,11(42),12,14,17,19,21(40),23,25,27,29,31,33,35(41),36,38-octadecaene;38-methyl-25-oxa-8,31,38-triaza-2-azoniaundecacyclo[19.18.2.11,26.02,7.08,41.09,14.015,20.024,40.031,39.032,37.030,42]dotetraconta-2,4,6,9,11,13,15,17,19,21(41),22,24(40),26,28,30(42),32,34,36-octadecaene;6,24,24-trimethyl-19-oxa-1,6,13-triaza-40-azoniadodecacyclo[23.16.1.14,14.02,23.03,20.04,40.05,13.07,12.029,42.030,35.036,41.018,43]tritetraconta-2(23),3(20),7,9,11,14(43),15,17,21,25,27,29(42),30,32,34,36(41),37,39-octadecaene;11,11,40-trimethyl-27-oxa-4,33,40-triaza-6-azoniadodecacyclo[26.13.1.14,12.01,6.02,26.03,23.05,10.017,22.032,42.033,41.034,39.016,43]tritetraconta-2(26),3(23),5(10),6,8,12,14,16(43),17,19,21,24,28,30,32(42),34,36,38-octadecaene?
The canonical SMILES for 6-methyl-19-oxa-1,6,13-triaza-39-azoniadodecacyclo[22.16.1.14,14.02,23.03,20.04,39.05,13.07,12.028,41.029,34.035,40.018,42]dotetraconta-2(23),3(20),7,9,11,14(42),15,17,21,24(41),25,27,29,31,33,35(40),36,38-octadecaene;39-methyl-26-oxa-4,32,39-triaza-6-azoniadodecacyclo[25.13.1.14,11.01,6.02,25.03,22.05,10.016,21.031,41.032,40.033,38.015,42]dotetraconta-2(25),3(22),5(10),6,8,11(42),12,14,16,18,20,23,27,29,31(41),33,35,37-octadecaene;3-methyl-16-oxa-3,10,22-triaza-39-azoniaundecacyclo[19.18.1.11,11.122,35.02,10.04,9.017,40.023,28.029,34.015,42.039,41]dotetraconta-4,6,8,11(42),12,14,17,19,21(40),23,25,27,29,31,33,35(41),36,38-octadecaene;38-methyl-25-oxa-8,31,38-triaza-2-azoniaundecacyclo[19.18.2.11,26.02,7.08,41.09,14.015,20.024,40.031,39.032,37.030,42]dotetraconta-2,4,6,9,11,13,15,17,19,21(41),22,24(40),26,28,30(42),32,34,36-octadecaene;6,24,24-trimethyl-19-oxa-1,6,13-triaza-40-azoniadodecacyclo[23.16.1.14,14.02,23.03,20.04,40.05,13.07,12.029,42.030,35.036,41.018,43]tritetraconta-2(23),3(20),7,9,11,14(43),15,17,21,25,27,29(42),30,32,34,36(41),37,39-octadecaene;11,11,40-trimethyl-27-oxa-4,33,40-triaza-6-azoniadodecacyclo[26.13.1.14,12.01,6.02,26.03,23.05,10.017,22.032,42.033,41.034,39.016,43]tritetraconta-2(26),3(23),5(10),6,8,12,14,16(43),17,19,21,24,28,30,32(42),34,36,38-octadecaene is CN1c2ccccc2N2c3cccc4c3C3(c5c(ccc6c5-n5c7c(cccc7c7ccc[n+]3c75)-c3ccccc3-6)O4)C12.CN1c2ccccc2N2c3cccc4c3C3(c5c(ccc6c5N(c5ccccc5-c5ccccc5-6)c5cccc[n+]53)O4)C12.CN1c2ccccc2N2c3cccc4c3C3(c5c(ccc6c5N5c7c(cccc7C(C)(C)c7ccc[n+]3c75)-c3ccccc3-6)O4)C12.CN1c2ccccc2N2c3cccc4c3C3(c5c(ccc6c5N5c7c(cccc7C6(C)C)-c6ccccc6-c6ccc[n+]3c65)O4)C12.CN1c2ccccc2N2c3cccc4c3C3(c5c(ccc6c7cccc8c7n(c56)-c5c(ccc[n+]53)-c3ccccc3-8)O4)C12.CN1c2ccccc2N2c3cccc4c3C3(c5c(cccc5N5c6ccccc6-c6ccccc6-c6ccc[n+]3c65)O4)C12.
What is the InChIKey of 6-methyl-19-oxa-1,6,13-triaza-39-azoniadodecacyclo[22.16.1.14,14.02,23.03,20.04,39.05,13.07,12.028,41.029,34.035,40.018,42]dotetraconta-2(23),3(20),7,9,11,14(42),15,17,21,24(41),25,27,29,31,33,35(40),36,38-octadecaene;39-methyl-26-oxa-4,32,39-triaza-6-azoniadodecacyclo[25.13.1.14,11.01,6.02,25.03,22.05,10.016,21.031,41.032,40.033,38.015,42]dotetraconta-2(25),3(22),5(10),6,8,11(42),12,14,16,18,20,23,27,29,31(41),33,35,37-octadecaene;3-methyl-16-oxa-3,10,22-triaza-39-azoniaundecacyclo[19.18.1.11,11.122,35.02,10.04,9.017,40.023,28.029,34.015,42.039,41]dotetraconta-4,6,8,11(42),12,14,17,19,21(40),23,25,27,29,31,33,35(41),36,38-octadecaene;38-methyl-25-oxa-8,31,38-triaza-2-azoniaundecacyclo[19.18.2.11,26.02,7.08,41.09,14.015,20.024,40.031,39.032,37.030,42]dotetraconta-2,4,6,9,11,13,15,17,19,21(41),22,24(40),26,28,30(42),32,34,36-octadecaene;6,24,24-trimethyl-19-oxa-1,6,13-triaza-40-azoniadodecacyclo[23.16.1.14,14.02,23.03,20.04,40.05,13.07,12.029,42.030,35.036,41.018,43]tritetraconta-2(23),3(20),7,9,11,14(43),15,17,21,25,27,29(42),30,32,34,36(41),37,39-octadecaene;11,11,40-trimethyl-27-oxa-4,33,40-triaza-6-azoniadodecacyclo[26.13.1.14,12.01,6.02,26.03,23.05,10.017,22.032,42.033,41.034,39.016,43]tritetraconta-2(26),3(23),5(10),6,8,12,14,16(43),17,19,21,24,28,30,32(42),34,36,38-octadecaene?
The InChIKey is XHVLAOVPTQWMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C41H29N4O.2C38H23N4O.2C38H25N4O/c1-40(2)27-15-8-13-25-23-11-4-5-12-24(23)26-14-10-22-43-38(26)45(36(25)27)37-28(40)20-21-33-35(37)41(43)34-31(18-9-19-32(34)46-33)44-30-17-7-6-16-29(30)42(3)39(41)44;1-40(2)27-14-8-13-25-23-11-4-5-12-24(23)26-20-21-33-35-37(26)45(36(25)27)38-28(40)15-10-22-43(38)41(35)34-31(18-9-19-32(34)46-33)44-30-17-7-6-16-29(30)42(3)39(41)44;1-39-27-14-4-5-15-28(27)41-29-16-7-17-30-32(29)38(37(39)41)33-31(43-30)19-18-25-24-12-6-11-23-21-9-2-3-10-22(21)26-13-8-20-40(38)36(26)42(34(23)24)35(25)33;1-39-27-14-4-5-15-28(27)41-29-16-7-17-30-32(29)38(37(39)41)33-31(43-30)19-18-25-22-10-3-2-9-21(22)23-11-6-12-24-26-13-8-20-40(38)36(26)42(34(23)24)35(25)33;1-39-28-16-6-7-17-29(28)42-31-19-9-21-33-35(31)38(37(39)42)34-30(18-8-20-32(34)43-33)41-27-15-5-4-13-25(27)23-11-2-3-12-24(23)26-14-10-22-40(38)36(26)41;1-39-28-15-6-7-16-29(28)41-30-17-10-18-31-34(30)38(37(39)41)35-32(43-31)21-20-26-24-12-3-2-11-23(24)25-13-4-5-14-27(25)42(36(26)35)33-19-8-9-22-40(33)38/h2*4-22,39H,1-3H3;2*2-20,37H,1H3;2*2-22,37H,1H3/q6*+1.
What are the key properties of 6-methyl-19-oxa-1,6,13-triaza-39-azoniadodecacyclo[22.16.1.14,14.02,23.03,20.04,39.05,13.07,12.028,41.029,34.035,40.018,42]dotetraconta-2(23),3(20),7,9,11,14(42),15,17,21,24(41),25,27,29,31,33,35(40),36,38-octadecaene;39-methyl-26-oxa-4,32,39-triaza-6-azoniadodecacyclo[25.13.1.14,11.01,6.02,25.03,22.05,10.016,21.031,41.032,40.033,38.015,42]dotetraconta-2(25),3(22),5(10),6,8,11(42),12,14,16,18,20,23,27,29,31(41),33,35,37-octadecaene;3-methyl-16-oxa-3,10,22-triaza-39-azoniaundecacyclo[19.18.1.11,11.122,35.02,10.04,9.017,40.023,28.029,34.015,42.039,41]dotetraconta-4,6,8,11(42),12,14,17,19,21(40),23,25,27,29,31,33,35(41),36,38-octadecaene;38-methyl-25-oxa-8,31,38-triaza-2-azoniaundecacyclo[19.18.2.11,26.02,7.08,41.09,14.015,20.024,40.031,39.032,37.030,42]dotetraconta-2,4,6,9,11,13,15,17,19,21(41),22,24(40),26,28,30(42),32,34,36-octadecaene;6,24,24-trimethyl-19-oxa-1,6,13-triaza-40-azoniadodecacyclo[23.16.1.14,14.02,23.03,20.04,40.05,13.07,12.029,42.030,35.036,41.018,43]tritetraconta-2(23),3(20),7,9,11,14(43),15,17,21,25,27,29(42),30,32,34,36(41),37,39-octadecaene;11,11,40-trimethyl-27-oxa-4,33,40-triaza-6-azoniadodecacyclo[26.13.1.14,12.01,6.02,26.03,23.05,10.017,22.032,42.033,41.034,39.016,43]tritetraconta-2(26),3(23),5(10),6,8,12,14,16(43),17,19,21,24,28,30,32(42),34,36,38-octadecaene?
6-methyl-19-oxa-1,6,13-triaza-39-azoniadodecacyclo[22.16.1.14,14.02,23.03,20.04,39.05,13.07,12.028,41.029,34.035,40.018,42]dotetraconta-2(23),3(20),7,9,11,14(42),15,17,21,24(41),25,27,29,31,33,35(40),36,38-octadecaene;39-methyl-26-oxa-4,32,39-triaza-6-azoniadodecacyclo[25.13.1.14,11.01,6.02,25.03,22.05,10.016,21.031,41.032,40.033,38.015,42]dotetraconta-2(25),3(22),5(10),6,8,11(42),12,14,16,18,20,23,27,29,31(41),33,35,37-octadecaene;3-methyl-16-oxa-3,10,22-triaza-39-azoniaundecacyclo[19.18.1.11,11.122,35.02,10.04,9.017,40.023,28.029,34.015,42.039,41]dotetraconta-4,6,8,11(42),12,14,17,19,21(40),23,25,27,29,31,33,35(41),36,38-octadecaene;38-methyl-25-oxa-8,31,38-triaza-2-azoniaundecacyclo[19.18.2.11,26.02,7.08,41.09,14.015,20.024,40.031,39.032,37.030,42]dotetraconta-2,4,6,9,11,13,15,17,19,21(41),22,24(40),26,28,30(42),32,34,36-octadecaene;6,24,24-trimethyl-19-oxa-1,6,13-triaza-40-azoniadodecacyclo[23.16.1.14,14.02,23.03,20.04,40.05,13.07,12.029,42.030,35.036,41.018,43]tritetraconta-2(23),3(20),7,9,11,14(43),15,17,21,25,27,29(42),30,32,34,36(41),37,39-octadecaene;11,11,40-trimethyl-27-oxa-4,33,40-triaza-6-azoniadodecacyclo[26.13.1.14,12.01,6.02,26.03,23.05,10.017,22.032,42.033,41.034,39.016,43]tritetraconta-2(26),3(23),5(10),6,8,12,14,16(43),17,19,21,24,28,30,32(42),34,36,38-octadecaene has a molecular weight of 3397.97 g/mol, XLogP of 49.91, 0 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-19-oxa-1,6,13-triaza-39-azoniadodecacyclo[22.16.1.14,14.02,23.03,20.04,39.05,13.07,12.028,41.029,34.035,40.018,42]dotetraconta-2(23),3(20),7,9,11,14(42),15,17,21,24(41),25,27,29,31,33,35(40),36,38-octadecaene;39-methyl-26-oxa-4,32,39-triaza-6-azoniadodecacyclo[25.13.1.14,11.01,6.02,25.03,22.05,10.016,21.031,41.032,40.033,38.015,42]dotetraconta-2(25),3(22),5(10),6,8,11(42),12,14,16,18,20,23,27,29,31(41),33,35,37-octadecaene;3-methyl-16-oxa-3,10,22-triaza-39-azoniaundecacyclo[19.18.1.11,11.122,35.02,10.04,9.017,40.023,28.029,34.015,42.039,41]dotetraconta-4,6,8,11(42),12,14,17,19,21(40),23,25,27,29,31,33,35(41),36,38-octadecaene;38-methyl-25-oxa-8,31,38-triaza-2-azoniaundecacyclo[19.18.2.11,26.02,7.08,41.09,14.015,20.024,40.031,39.032,37.030,42]dotetraconta-2,4,6,9,11,13,15,17,19,21(41),22,24(40),26,28,30(42),32,34,36-octadecaene;6,24,24-trimethyl-19-oxa-1,6,13-triaza-40-azoniadodecacyclo[23.16.1.14,14.02,23.03,20.04,40.05,13.07,12.029,42.030,35.036,41.018,43]tritetraconta-2(23),3(20),7,9,11,14(43),15,17,21,25,27,29(42),30,32,34,36(41),37,39-octadecaene;11,11,40-trimethyl-27-oxa-4,33,40-triaza-6-azoniadodecacyclo[26.13.1.14,12.01,6.02,26.03,23.05,10.017,22.032,42.033,41.034,39.016,43]tritetraconta-2(26),3(23),5(10),6,8,12,14,16(43),17,19,21,24,28,30,32(42),34,36,38-octadecaene is sourced from PubChem (CID 157147047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).