31-methyl-23-oxa-12,14-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene

C31H18N4O+2 — CID 157418095

IUPAC31-methyl-23-oxa-12,14-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene
SMILESCc1cc[n+]2c(c1)-c1cccc3c1C21c2c(ccc4c5cccnc5n5c6ccccc6[n+]1c5c24)O3
InChIInChI=1S/C31H18N4O/c1-17-13-15-33-23(16-17)20-6-4-10-24-27(20)31(33)28-25(36-24)12-11-18-19-7-5-14-32-29(19)34-21-8-2-3-9-22(21)35(31)30(34)26(18)28/h2-16H,1H3/q+2
InChIKeyXWOPSCQZVWZJMH-UHFFFAOYSA-N
MW462.51 g/mol
LogP5.37
Rot. Bonds

About 31-methyl-23-oxa-12,14-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene

31-methyl-23-oxa-12,14-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene (PubChem CID 157418095) has the molecular formula C31H18N4O+2 and a molecular weight of 462.51 g/mol. Its IUPAC name is 31-methyl-23-oxa-12,14-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene.

Molecular Properties

Compound Name31-methyl-23-oxa-12,14-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene
PubChem CID157418095
Molecular FormulaC31H18N4O+2
Molecular Weight462.51 g/mol
Exact Mass462.15
IUPAC Name31-methyl-23-oxa-12,14-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene
SMILESCc1cc[n+]2c(c1)-c1cccc3c1C21c2c(ccc4c5cccnc5n5c6ccccc6[n+]1c5c24)O3
InChIInChI=1S/C31H18N4O/c1-17-13-15-33-23(16-17)20-6-4-10-24-27(20)31(33)28-25(36-24)12-11-18-19-7-5-14-32-29(19)34-21-8-2-3-9-22(21)35(31)30(34)26(18)28/h2-16H,1H3/q+2
InChIKeyXWOPSCQZVWZJMH-UHFFFAOYSA-N
XLogP5.37
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 31-methyl-23-oxa-12,14-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene with MolForge

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Related Compounds

30-methyl-23-oxa-12,14,30-triaza-5,37-diazoniaundecacyclo[22.13.1.01,5.02,22.03,19.04,12.06,11.013,18.028,38.029,37.031,36]octatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(38),29(37),31,33,35-heptadecaene
CID 159853300
26-oxa-3-aza-10,15-diazoniatetradecacyclo[31.13.1.114,21.138,42.02,31.03,11.04,9.010,14.012,30.013,27.015,20.037,47.025,49.046,48]nonatetraconta-1(47),2(31),4,6,8,10,12(30),13(27),15,17,19,21(49),22,24,28,32,34,36,38,40,42(48),43,45-tricosaene
CID 160534384
23-oxa-12,14-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29,31,33-hexadecaene;23-oxa-12,15-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29,31,33-hexadecaene;23-oxa-12,16-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29,31,33-hexadecaene;27-oxa-12,21-diaza-5,38-diazoniaundecacyclo[26.10.1.01,5.02,26.03,23.04,12.06,11.013,22.015,20.032,39.033,38]nonatriaconta-2(26),3(23),4,6,8,10,13,15,17,19,21,24,28,30,32(39),33,35,37-octadecaene;23-oxa-5,15,16-triaza-12,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4(12),6,8,10,13,15,17,20,24,26,28(35),29,31,33-hexadecaene;23-oxa-12,14,17-triaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(35),29,31,33-hexadecaene
CID 161482929
31-methyl-23-oxa-12,14,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,17,32,33-tetraza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(34),29,31-pentadecaene;31-methyl-23-oxa-12,32,33-triaza-5,34-diazoniadecacyclo[22.9.1.01,5.02,22.03,19.04,12.06,11.013,18.028,34.029,33]tetratriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(34),29,31-pentadecaene
CID 159114931
10,23-dioxa-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene;30-methyl-23-oxa-12,30-diaza-5,37-diazoniaundecacyclo[22.13.1.01,5.02,22.03,19.04,12.06,11.013,18.028,38.029,37.031,36]octatriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(38),29(37),31,33,35-heptadecaene;20-oxa-9,31-diaza-6,38-diazoniadodecacyclo[19.19.0.02,6.02,38.03,19.04,16.05,9.010,15.024,40.025,30.031,39.032,37]tetraconta-1(21),3(19),4(16),5,7,10,12,14,17,22,24(40),25,27,29,32,34,36,38-octadecaene;23-oxa-10-thia-12,34-diaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13,15,17,20,25,27(43),28,30,32,35,37,39,41-nonadecaene;23-oxa-10-thia-12,14,34-triaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13(18),14,16,20,25,27(43),28,30,32,35,37,39,41-nonadecaene;23-oxa-10-thia-12,17,34-triaza-6,41-diazoniatridecacyclo[22.19.0.02,6.02,41.03,22.04,19.05,12.07,11.013,18.027,43.028,33.034,42.035,40]tritetraconta-1(24),3(22),4(19),5,7(11),8,13(18),14,16,20,25,27(43),28,30,32,35,37,39,41-nonadecaene
CID 160521740
24-oxa-13,17,31,35-tetraza-6,42-diazoniatridecacyclo[23.19.0.02,6.02,42.03,23.04,20.05,13.07,12.014,19.028,44.029,34.035,43.036,41]tetratetraconta-1(25),3(23),4(20),5,7,9,11,14(19),15,17,21,26,28(44),29(34),30,32,36,38,40,42-icosaene
CID 158129467
7-(2,6-dimethylphenyl)-19-oxa-8-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene
CID 158604295
31-phenylspiro[12,17-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene-23,9'-fluorene]
CID 159020973
22-oxa-11-aza-4,33-diazoniaundecacyclo[19.16.0.02,18.03,11.04,37.05,10.012,17.023,36.026,35.029,34.033,37]heptatriaconta-1(21),2(18),3,5,7,9,12,14,16,19,23(36),24,26(35),27,29(34),30,32-heptadecaene
CID 158946789
19-oxa-8,10,13-triaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene
CID 158555779
21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene
CID 160560771
7,22-dioxa-11-aza-5,33-diazoniadecacyclo[21.10.1.01,5.02,21.03,18.04,11.06,10.012,17.027,34.028,33]tetratriaconta-2(21),3(18),4,6(10),8,12,14,16,19,23,25,27(34),28,30,32-pentadecaene;7-methyl-22-oxa-7,11-diaza-5,33-diazoniadecacyclo[21.10.1.01,5.02,21.03,18.04,11.06,10.012,17.027,34.028,33]tetratriaconta-2(21),3(18),4,6(10),8,12,14,16,19,23,25,27(34),28,30,32-pentadecaene;19-oxa-8-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene;23-oxa-12,16-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29,31,33-hexadecaene;22-oxa-7-thia-11-aza-5,33-diazoniadecacyclo[21.10.1.01,5.02,21.03,18.04,11.06,10.012,17.027,34.028,33]tetratriaconta-2(21),3(18),4,6(10),8,12,14,16,19,23,25,27(34),28,30,32-pentadecaene;23-oxa-12,14,17-triaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13,15,17,20,24,26,28(35),29,31,33-hexadecaene
CID 159149565

Frequently Asked Questions

What is the IUPAC name of 31-methyl-23-oxa-12,14-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene?
The IUPAC name of 31-methyl-23-oxa-12,14-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene (CID 157418095) is 31-methyl-23-oxa-12,14-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene.
What is the SMILES notation for 31-methyl-23-oxa-12,14-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene?
The canonical SMILES for 31-methyl-23-oxa-12,14-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene is Cc1cc[n+]2c(c1)-c1cccc3c1C21c2c(ccc4c5cccnc5n5c6ccccc6[n+]1c5c24)O3.
What is the InChIKey of 31-methyl-23-oxa-12,14-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene?
The InChIKey is XWOPSCQZVWZJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N4O/c1-17-13-15-33-23(16-17)20-6-4-10-24-27(20)31(33)28-25(36-24)12-11-18-19-7-5-14-32-29(19)34-21-8-2-3-9-22(21)35(31)30(34)26(18)28/h2-16H,1H3/q+2.
What are the key properties of 31-methyl-23-oxa-12,14-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene?
31-methyl-23-oxa-12,14-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene has a molecular weight of 462.51 g/mol, XLogP of 5.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 31-methyl-23-oxa-12,14-diaza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,12.06,11.013,18.028,35.029,34]pentatriaconta-2(22),3(19),4,6,8,10,13(18),14,16,20,24,26,28(35),29(34),30,32-hexadecaene is sourced from PubChem (CID 157418095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).