3-(1,4-dimethyl-4H-triazol-1-ium-5-yl)-7-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

C31H33N8O+ — CID 138374948

About 3-(1,4-dimethyl-4H-triazol-1-ium-5-yl)-7-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

3-(1,4-dimethyl-4H-triazol-1-ium-5-yl)-7-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (PubChem CID 138374948) has the molecular formula C31H33N8O+ and a molecular weight of 533.66 g/mol. Its IUPAC name is 3-(1,4-dimethyl-4H-triazol-1-ium-5-yl)-7-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 3-(1,4-dimethyl-4H-triazol-1-ium-5-yl)-7-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
• PubChem CID: 138374948
• Molecular Formula: C31H33N8O+
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.28
• IUPAC Name: 3-(1,4-dimethyl-4H-triazol-1-ium-5-yl)-7-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
• SMILES: Cc1nnn(C)c1-c1ccc2c3ncc(C4=[N+](C)N=NC4C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C31H33N8O/c1-19-29(37(3)35-33-19)23-10-11-25-26(16-23)39(31(21-8-6-5-7-9-21)22-12-14-40-15-13-22)27-17-24(18-32-28(25)27)30-20(2)34-36-38(30)4/h5-11,16-18,20,22,31H,12-15H2,1-4H3/q+1
• InChIKey: NWWOPZGDHUGFEA-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 85.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethyl-4H-triazol-1-ium-5-yl)-7-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?

The IUPAC name of 3-(1,4-dimethyl-4H-triazol-1-ium-5-yl)-7-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (CID 138374948) is 3-(1,4-dimethyl-4H-triazol-1-ium-5-yl)-7-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

What is the SMILES notation for 3-(1,4-dimethyl-4H-triazol-1-ium-5-yl)-7-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?

The canonical SMILES for 3-(1,4-dimethyl-4H-triazol-1-ium-5-yl)-7-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is Cc1nnn(C)c1-c1ccc2c3ncc(C4=[N+](C)N=NC4C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of 3-(1,4-dimethyl-4H-triazol-1-ium-5-yl)-7-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?

The InChIKey is NWWOPZGDHUGFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N8O/c1-19-29(37(3)35-33-19)23-10-11-25-26(16-23)39(31(21-8-6-5-7-9-21)22-12-14-40-15-13-22)27-17-24(18-32-28(25)27)30-20(2)34-36-38(30)4/h5-11,16-18,20,22,31H,12-15H2,1-4H3/q+1.

What are the key properties of 3-(1,4-dimethyl-4H-triazol-1-ium-5-yl)-7-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?

3-(1,4-dimethyl-4H-triazol-1-ium-5-yl)-7-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole has a molecular weight of 533.66 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,4-dimethyl-4H-triazol-1-ium-5-yl)-7-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 138374948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).