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

C38H25N4O+ — CID 157147051

IUPAC38-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
SMILESCN1c2ccccc2N2c3cccc4c3C3(c5c(ccc6c5N(c5ccccc5-c5ccccc5-6)c5cccc[n+]53)O4)C12
InChIInChI=1S/C38H25N4O/c1-39-28-15-6-7-16-29(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/h2-22,37H,1H3/q+1
InChIKeyKSDLXFCFZOYFTO-UHFFFAOYSA-N
MW553.65 g/mol
LogP8.23
Rot. Bonds

About 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

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 (PubChem CID 157147051) has the molecular formula C38H25N4O+ and a molecular weight of 553.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name38-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
PubChem CID157147051
Molecular FormulaC38H25N4O+
Molecular Weight553.65 g/mol
Exact Mass553.20
IUPAC Name38-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
SMILESCN1c2ccccc2N2c3cccc4c3C3(c5c(ccc6c5N(c5ccccc5-c5ccccc5-6)c5cccc[n+]53)O4)C12
InChIInChI=1S/C38H25N4O/c1-39-28-15-6-7-16-29(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/h2-22,37H,1H3/q+1
InChIKeyKSDLXFCFZOYFTO-UHFFFAOYSA-N
XLogP8.23
TPSA22.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
19-oxa-1,13-diaza-7,9-diazoniadecacyclo[18.15.2.18,14.02,7.08,37.09,13.023,36.024,29.030,35.018,38]octatriaconta-2,4,6,9,11,14(38),15,17,20(37),21,23(36),24,26,28,30,32,34-heptadecaene
CID 158851457
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
11,11,32,32-tetramethyl-27-oxa-4,39-diaza-6,45-diazoniatridecacyclo[29.14.2.14,12.01,6.02,26.03,23.05,10.017,22.028,46.033,38.039,47.040,45.016,48]octatetraconta-2(26),3(23),5(10),6,8,12,14,16(48),17,19,21,24,28(46),29,31(47),33,35,37,40,42,44-henicosaene
CID 159563891
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
22,22-dimethyl-27-oxa-4,33-diaza-6,50-diazoniatetradecacyclo[26.22.1.14,17.133,46.01,6.02,26.03,23.05,10.011,16.032,51.034,39.040,45.021,53.050,52]tripentaconta-2(26),3(23),5(10),6,8,11,13,15,17(53),18,20,24,28,30,32(51),34,36,38,40,42,44,46(52),47,49-tetracosaene
CID 158149292
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-12,18-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
4,27,27,33,33-pentamethyl-4,11,17,40-tetraza-38-azoniatridecacyclo[22.17.1.12,12.128,32.02,38.03,11.05,10.017,42.018,23.026,41.034,39.016,44.040,43]tetratetraconta-1(42),5,7,9,12,14,16(44),18,20,22,24,26(41),28,30,32(43),34(39),35,37-octadecaene
CID 160608252
5-methyl-4-(4-phenylphenyl)-12-oxa-3-thia-6,23-diaza-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 157217799

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1c2ccccc2N2c3cccc4c3C3(c5c(ccc6c5N(c5ccccc5-c5ccccc5-6)c5cccc[n+]53)O4)C12.
What is the InChIKey of 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?
The InChIKey is KSDLXFCFZOYFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N4O/c1-39-28-15-6-7-16-29(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/h2-22,37H,1H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 553.65 g/mol, XLogP of 8.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157147051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).