9,12-dimethyl-34-thia-2,22-diaza-9-azoniaoctacyclo[27.3.1.111,15.116,20.121,24.02,10.03,8.023,28]hexatriaconta-1(32),3,5,7,9,11,13,15(36),16(35),17,19,21,23(28),24,26,29(33),30-heptadecaene

C34H24N3S+ — CID 171043702

IUPAC9,12-dimethyl-34-thia-2,22-diaza-9-azoniaoctacyclo[27.3.1.111,15.116,20.121,24.02,10.03,8.023,28]hexatriaconta-1(32),3,5,7,9,11,13,15(36),16(35),17,19,21,23(28),24,26,29(33),30-heptadecaene
SMILESCc1ccc2cc1-c1n(c3ccccc3[n+]1C)-c1cccc(c1)-c1cccc3sc(nc13)-c1cccc-2c1
InChIInChI=1S/C34H24N3S/c1-21-16-17-23-20-28(21)34-36(2)29-13-3-4-14-30(29)37(34)26-11-6-9-24(19-26)27-12-7-15-31-32(27)35-33(38-31)25-10-5-8-22(23)18-25/h3-20H,1-2H3/q+1
InChIKeyHQVAJFPUALJMKZ-UHFFFAOYSA-N
MW506.65 g/mol
LogP8.35
Rot. Bonds

About 9,12-dimethyl-34-thia-2,22-diaza-9-azoniaoctacyclo[27.3.1.111,15.116,20.121,24.02,10.03,8.023,28]hexatriaconta-1(32),3,5,7,9,11,13,15(36),16(35),17,19,21,23(28),24,26,29(33),30-heptadecaene

9,12-dimethyl-34-thia-2,22-diaza-9-azoniaoctacyclo[27.3.1.111,15.116,20.121,24.02,10.03,8.023,28]hexatriaconta-1(32),3,5,7,9,11,13,15(36),16(35),17,19,21,23(28),24,26,29(33),30-heptadecaene (PubChem CID 171043702) has the molecular formula C34H24N3S+ and a molecular weight of 506.65 g/mol. Its IUPAC name is 9,12-dimethyl-34-thia-2,22-diaza-9-azoniaoctacyclo[27.3.1.111,15.116,20.121,24.02,10.03,8.023,28]hexatriaconta-1(32),3,5,7,9,11,13,15(36),16(35),17,19,21,23(28),24,26,29(33),30-heptadecaene.

Molecular Properties

Compound Name9,12-dimethyl-34-thia-2,22-diaza-9-azoniaoctacyclo[27.3.1.111,15.116,20.121,24.02,10.03,8.023,28]hexatriaconta-1(32),3,5,7,9,11,13,15(36),16(35),17,19,21,23(28),24,26,29(33),30-heptadecaene
PubChem CID171043702
Molecular FormulaC34H24N3S+
Molecular Weight506.65 g/mol
Exact Mass506.17
IUPAC Name9,12-dimethyl-34-thia-2,22-diaza-9-azoniaoctacyclo[27.3.1.111,15.116,20.121,24.02,10.03,8.023,28]hexatriaconta-1(32),3,5,7,9,11,13,15(36),16(35),17,19,21,23(28),24,26,29(33),30-heptadecaene
SMILESCc1ccc2cc1-c1n(c3ccccc3[n+]1C)-c1cccc(c1)-c1cccc3sc(nc13)-c1cccc-2c1
InChIInChI=1S/C34H24N3S/c1-21-16-17-23-20-28(21)34-36(2)29-13-3-4-14-30(29)37(34)26-11-6-9-24(19-26)27-12-7-15-31-32(27)35-33(38-31)25-10-5-8-22(23)18-25/h3-20H,1-2H3/q+1
InChIKeyHQVAJFPUALJMKZ-UHFFFAOYSA-N
XLogP8.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9,12-dimethyl-34-thia-2,22-diaza-9-azoniaoctacyclo[27.3.1.111,15.116,20.121,24.02,10.03,8.023,28]hexatriaconta-1(32),3,5,7,9,11,13,15(36),16(35),17,19,21,23(28),24,26,29(33),30-heptadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole
CID 161259732
2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-(1-methyl-3-naphthalen-1-ylbenzimidazol-1-ium-2-yl)-1,3-benzothiazole
CID 162047328
4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole
CID 170681559
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole
CID 158506995
2-(5-tert-butyl-2-methylphenyl)-1-methyl-5-phenyl-3-(4-phenylphenyl)benzimidazol-1-ium
CID 158993056
4-[3-(4-carbazol-9-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole
CID 170681640
7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole
CID 161479342
1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium
CID 160701777
2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 123703734
2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole
CID 147940482
2-[3-[11-(3,5-diphenylphenyl)indolo[3,2-b]carbazol-5-yl]phenyl]-1,3-benzothiazole;2-[4-[11-(3,5-diphenylphenyl)indolo[3,2-b]carbazol-5-yl]phenyl]-1,3-benzothiazole;2-[2-[5-(3-phenylphenyl)indolo[3,2-b]carbazol-11-yl]phenyl]-1,3-benzothiazole;2-[3-[5-(3-phenylphenyl)indolo[3,2-b]carbazol-11-yl]phenyl]-1,3-benzothiazole
CID 160697130

Frequently Asked Questions

What is the IUPAC name of 9,12-dimethyl-34-thia-2,22-diaza-9-azoniaoctacyclo[27.3.1.111,15.116,20.121,24.02,10.03,8.023,28]hexatriaconta-1(32),3,5,7,9,11,13,15(36),16(35),17,19,21,23(28),24,26,29(33),30-heptadecaene?
The IUPAC name of 9,12-dimethyl-34-thia-2,22-diaza-9-azoniaoctacyclo[27.3.1.111,15.116,20.121,24.02,10.03,8.023,28]hexatriaconta-1(32),3,5,7,9,11,13,15(36),16(35),17,19,21,23(28),24,26,29(33),30-heptadecaene (CID 171043702) is 9,12-dimethyl-34-thia-2,22-diaza-9-azoniaoctacyclo[27.3.1.111,15.116,20.121,24.02,10.03,8.023,28]hexatriaconta-1(32),3,5,7,9,11,13,15(36),16(35),17,19,21,23(28),24,26,29(33),30-heptadecaene.
What is the SMILES notation for 9,12-dimethyl-34-thia-2,22-diaza-9-azoniaoctacyclo[27.3.1.111,15.116,20.121,24.02,10.03,8.023,28]hexatriaconta-1(32),3,5,7,9,11,13,15(36),16(35),17,19,21,23(28),24,26,29(33),30-heptadecaene?
The canonical SMILES for 9,12-dimethyl-34-thia-2,22-diaza-9-azoniaoctacyclo[27.3.1.111,15.116,20.121,24.02,10.03,8.023,28]hexatriaconta-1(32),3,5,7,9,11,13,15(36),16(35),17,19,21,23(28),24,26,29(33),30-heptadecaene is Cc1ccc2cc1-c1n(c3ccccc3[n+]1C)-c1cccc(c1)-c1cccc3sc(nc13)-c1cccc-2c1.
What is the InChIKey of 9,12-dimethyl-34-thia-2,22-diaza-9-azoniaoctacyclo[27.3.1.111,15.116,20.121,24.02,10.03,8.023,28]hexatriaconta-1(32),3,5,7,9,11,13,15(36),16(35),17,19,21,23(28),24,26,29(33),30-heptadecaene?
The InChIKey is HQVAJFPUALJMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N3S/c1-21-16-17-23-20-28(21)34-36(2)29-13-3-4-14-30(29)37(34)26-11-6-9-24(19-26)27-12-7-15-31-32(27)35-33(38-31)25-10-5-8-22(23)18-25/h3-20H,1-2H3/q+1.
What are the key properties of 9,12-dimethyl-34-thia-2,22-diaza-9-azoniaoctacyclo[27.3.1.111,15.116,20.121,24.02,10.03,8.023,28]hexatriaconta-1(32),3,5,7,9,11,13,15(36),16(35),17,19,21,23(28),24,26,29(33),30-heptadecaene?
9,12-dimethyl-34-thia-2,22-diaza-9-azoniaoctacyclo[27.3.1.111,15.116,20.121,24.02,10.03,8.023,28]hexatriaconta-1(32),3,5,7,9,11,13,15(36),16(35),17,19,21,23(28),24,26,29(33),30-heptadecaene has a molecular weight of 506.65 g/mol, XLogP of 8.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12-dimethyl-34-thia-2,22-diaza-9-azoniaoctacyclo[27.3.1.111,15.116,20.121,24.02,10.03,8.023,28]hexatriaconta-1(32),3,5,7,9,11,13,15(36),16(35),17,19,21,23(28),24,26,29(33),30-heptadecaene is sourced from PubChem (CID 171043702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).