39-methyl-26-oxa-4,32,34,39-tetraza-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(38),34,36-octadecaene

C37H22N5O+ — CID 158894225

IUPAC39-methyl-26-oxa-4,32,34,39-tetraza-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(38),34,36-octadecaene
SMILESCN1c2cccnc2N2c3cccc4c3C3(c5c(ccc6c5-n5c7c(cccc7c7ccc[n+]3c75)-c3ccccc3-6)O4)C12
InChIInChI=1S/C37H22N5O/c1-39-27-14-6-18-38-34(27)41-26-13-5-15-28-30(26)37(36(39)41)31-29(43-28)17-16-24-21-9-3-2-8-20(21)22-10-4-11-23-25-12-7-19-40(37)35(25)42(32(22)23)33(24)31/h2-19,36H,1H3/q+1
InChIKeyIFPYENJCECMFCR-UHFFFAOYSA-N
MW552.62 g/mol
LogP7.25
Rot. Bonds

About 39-methyl-26-oxa-4,32,34,39-tetraza-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(38),34,36-octadecaene

39-methyl-26-oxa-4,32,34,39-tetraza-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(38),34,36-octadecaene (PubChem CID 158894225) has the molecular formula C37H22N5O+ and a molecular weight of 552.62 g/mol. Its IUPAC name is 39-methyl-26-oxa-4,32,34,39-tetraza-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(38),34,36-octadecaene.

Molecular Properties

Compound Name39-methyl-26-oxa-4,32,34,39-tetraza-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(38),34,36-octadecaene
PubChem CID158894225
Molecular FormulaC37H22N5O+
Molecular Weight552.62 g/mol
Exact Mass552.18
IUPAC Name39-methyl-26-oxa-4,32,34,39-tetraza-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(38),34,36-octadecaene
SMILESCN1c2cccnc2N2c3cccc4c3C3(c5c(ccc6c5-n5c7c(cccc7c7ccc[n+]3c75)-c3ccccc3-6)O4)C12
InChIInChI=1S/C37H22N5O/c1-39-27-14-6-18-38-34(27)41-26-13-5-15-28-30(26)37(36(39)41)31-29(43-28)17-16-24-21-9-3-2-8-20(21)22-10-4-11-23-25-12-7-19-40(37)35(25)42(32(22)23)33(24)31/h2-19,36H,1H3/q+1
InChIKeyIFPYENJCECMFCR-UHFFFAOYSA-N
XLogP7.25
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 39-methyl-26-oxa-4,32,34,39-tetraza-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(38),34,36-octadecaene with MolForge

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Related Compounds

methane;6-methyl-19-oxa-1,6,8,13-tetraza-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(12),8,10,14(42),15,17,21,24(41),25,27,29,31,33,35(40),36,38-octadecaene;39-methyl-26-oxa-4,32,37,39-tetraza-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(38),34,36-octadecaene;3-methyl-16-oxa-3,5,10,22-tetraza-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(9),5,7,11(42),12,14,17,19,21(40),23,25,27,29,31,33,35(41),36,38-octadecaene;38-methyl-25-oxa-8,31,36,38-tetraza-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(37),33,35-octadecaene;6,24,24-trimethyl-19-oxa-1,6,8,13-tetraza-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(12),8,10,14(43),15,17,21,25,27,29(42),30,32,34,36(41),37,39-octadecaene;11,11,40-trimethyl-27-oxa-4,33,38,40-tetraza-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(39),35,37-octadecaene
CID 161345209
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
CID 157147051
26-oxa-4,32-diaza-6,49-diazoniatetradecacyclo[25.22.1.14,11.132,45.01,6.02,25.03,22.05,10.016,21.031,50.033,38.039,44.015,52.049,51]dopentaconta-2(25),3(22),5(10),6,8,11(52),12,14,16,18,20,23,27,29,31(50),33,35,37,39,41,43,45(51),46,48-tetracosaene
CID 158149289
4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene
CID 159919279
5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-5,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene
CID 158433506
methane;4-methyl-13-oxa-4,5,7,19-tetraza-1-azoniadecacyclo[17.16.1.12,8.12,14.03,7.020,25.026,31.032,36.012,38.018,37]octatriaconta-1(35),5,8(38),9,11,14,16,18(37),20,22,24,26,28,30,32(36),33-hexadecaene;10-methyl-19-oxa-1,10,11,13-tetraza-7-azoniadecacyclo[18.15.2.18,14.02,7.08,37.09,13.023,36.024,29.030,35.018,38]octatriaconta-2,4,6,11,14(38),15,17,20(37),21,23(36),24,26,28,30,32,34-hexadecaene;6-methyl-15-oxa-1,6,7,9-tetraza-35-azoniaundecacyclo[18.16.1.14,10.02,19.03,16.04,35.05,9.024,37.025,30.031,36.014,38]octatriaconta-2(19),3(16),7,10(38),11,13,17,20(37),21,23,25,27,29,31(36),32,34-hexadecaene;6-methyl-15-oxa-6,7,9,35-tetraza-1-azoniaundecacyclo[24.10.1.14,10.02,19.03,16.04,35.05,9.020,25.030,37.031,36.014,38]octatriaconta-1(36),2(19),3(16),7,10(38),11,13,17,20,22,24,26(37),27,29,31,33-hexadecaene;6,20,20-trimethyl-15-oxa-1,6,7,9-tetraza-36-azoniaundecacyclo[19.16.1.14,10.02,19.03,16.04,36.05,9.025,38.026,31.032,37.014,39]nonatriaconta-2(19),3(16),7,10(39),11,13,17,21,23,25(38),26,28,30,32(37),33,35-hexadecaene;6,31,31-trimethyl-15-oxa-1,6,7,9-tetraza-36-azoniaundecacyclo[24.11.1.14,10.02,19.03,16.04,36.05,9.020,25.030,38.032,37.014,39]nonatriaconta-2(19),3(16),7,10(39),11,13,17,20,22,24,26(38),27,29,32(37),33,35-hexadecaene
CID 157128479
4-anthracen-1-yl-3,5-dimethyl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;4-anthracen-1-yl-3,5-dimethyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;4-anthracen-1-yl-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene;3,5-dimethyl-4-phenanthren-9-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;3,5-dimethyl-4-phenanthren-9-yl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;3,5-dimethyl-4-phenanthren-9-yl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;3,5-dimethyl-4-phenanthren-9-yl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene
CID 159919276
3,5-dimethyl-4-phenanthren-9-yl-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;3,5-dimethyl-4-phenanthren-9-yl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;3,5-dimethyl-4-phenanthren-9-yl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene;3,5-dimethyl-4-phenanthren-9-yl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene
CID 158711416
11,17-dioxa-1-aza-5,37-diazoniaundecacyclo[20.16.1.14,12.02,21.03,18.04,37.05,10.026,39.027,32.033,38.016,40]tetraconta-2(21),3(18),5,7,9,12,14,16(40),19,22(39),23,25,27,29,31,33(38),34,36-octadecaene
CID 159752561
16-oxa-1-aza-5,36-diazoniaundecacyclo[19.16.1.14,11.02,20.03,17.04,36.05,10.025,38.026,31.032,37.015,39]nonatriaconta-2(20),3(17),5,7,9,11(39),12,14,18,21(38),22,24,26,28,30,32(37),33,35-octadecaene
CID 159970919
31,31-dimethyl-26-oxa-4,38-diaza-6,44-diazoniatridecacyclo[28.14.2.14,11.01,6.02,25.03,22.05,10.016,21.027,45.032,37.038,46.039,44.015,47]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27(45),28,30(46),32,34,36,39,41,43-henicosaene;39,39-dimethyl-26-oxa-4,32-diaza-6,44-diazoniatridecacyclo[25.17.1.14,11.132,40.01,6.02,25.03,22.05,10.016,21.031,45.033,38.015,47.044,46]heptatetraconta-2(25),3(22),5(10),6,8,11(47),12,14,16,18,20,23,27,29,31(45),33,35,37,40(46),41,43-henicosaene;26,32-dioxa-4-aza-6,38-diazoniaundecacyclo[25.11.1.14,11.01,6.02,25.03,22.05,10.016,21.031,39.033,38.015,40]tetraconta-2(25),3(22),5(10),6,8,11(40),12,14,16,18,20,23,27(39),28,30,33,35,37-octadecaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,11.132,39.01,6.02,25.03,22.05,10.016,21.031,44.033,38.015,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11(46),12,14,16,18,20,23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,32-diaza-6,43-diazoniatridecacyclo[25.16.1.14,17.132,39.01,6.02,25.03,22.05,10.011,16.031,44.033,38.021,46.043,45]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27,29,31(44),33,35,37,39(45),40,42-henicosaene;26-oxa-4,37-diaza-6,43-diazoniatridecacyclo[28.13.2.14,17.01,6.02,25.03,22.05,10.011,16.027,44.031,36.037,45.038,43.021,46]hexatetraconta-2(25),3(22),5(10),6,8,11,13,15,17,19,21(46),23,27(44),28,30(45),31,33,35,38,40,42-henicosaene;34,34,40,40-tetramethyl-29-oxa-1,7-diaza-9,45-diazoniatetradecacyclo[33.11.1.17,14.02,33.03,30.04,9.04,45.05,28.06,25.08,13.019,24.039,47.041,46.018,48]octatetraconta-2(33),3(30),5(28),6(25),8(13),9,11,14(48),15,17,19,21,23,26,31,35,37,39(47),41(46),42,44-henicosaene
CID 161116114
4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene
CID 158889082

Frequently Asked Questions

What is the IUPAC name of 39-methyl-26-oxa-4,32,34,39-tetraza-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(38),34,36-octadecaene?
The IUPAC name of 39-methyl-26-oxa-4,32,34,39-tetraza-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(38),34,36-octadecaene (CID 158894225) is 39-methyl-26-oxa-4,32,34,39-tetraza-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(38),34,36-octadecaene.
What is the SMILES notation for 39-methyl-26-oxa-4,32,34,39-tetraza-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(38),34,36-octadecaene?
The canonical SMILES for 39-methyl-26-oxa-4,32,34,39-tetraza-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(38),34,36-octadecaene is CN1c2cccnc2N2c3cccc4c3C3(c5c(ccc6c5-n5c7c(cccc7c7ccc[n+]3c75)-c3ccccc3-6)O4)C12.
What is the InChIKey of 39-methyl-26-oxa-4,32,34,39-tetraza-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(38),34,36-octadecaene?
The InChIKey is IFPYENJCECMFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N5O/c1-39-27-14-6-18-38-34(27)41-26-13-5-15-28-30(26)37(36(39)41)31-29(43-28)17-16-24-21-9-3-2-8-20(21)22-10-4-11-23-25-12-7-19-40(37)35(25)42(32(22)23)33(24)31/h2-19,36H,1H3/q+1.
What are the key properties of 39-methyl-26-oxa-4,32,34,39-tetraza-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(38),34,36-octadecaene?
39-methyl-26-oxa-4,32,34,39-tetraza-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(38),34,36-octadecaene has a molecular weight of 552.62 g/mol, XLogP of 7.25, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 39-methyl-26-oxa-4,32,34,39-tetraza-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(38),34,36-octadecaene is sourced from PubChem (CID 158894225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).