11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-N-(4-methylphenyl)undecanamide

C29H43N6O+3 — CID 59404329

IUPAC11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-N-(4-methylphenyl)undecanamide
SMILESCc1ccc(NC(=O)CCCCCCCCCC[N+]23Cc4n(cc[n+]4C)C2n2cc[n+](C)c2C3)cc1
InChIInChI=1S/C29H42N6O/c1-24-13-15-25(16-14-24)30-26(36)12-10-8-6-4-5-7-9-11-21-35-22-27-31(2)17-19-33(27)29(35)34-20-18-32(3)28(34)23-35/h13-20,29H,4-12,21-23H2,1-3H3/q+2/p+1
InChIKeyNMPAFDAUWXQTBP-UHFFFAOYSA-O
MW491.70 g/mol
LogP4.25
Rot. Bonds12

About 11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-N-(4-methylphenyl)undecanamide

11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-N-(4-methylphenyl)undecanamide (PubChem CID 59404329) has the molecular formula C29H43N6O+3 and a molecular weight of 491.70 g/mol. Its IUPAC name is 11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-N-(4-methylphenyl)undecanamide.

Molecular Properties

Compound Name11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-N-(4-methylphenyl)undecanamide
PubChem CID59404329
Molecular FormulaC29H43N6O+3
Molecular Weight491.70 g/mol
Exact Mass491.35
IUPAC Name11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-N-(4-methylphenyl)undecanamide
SMILESCc1ccc(NC(=O)CCCCCCCCCC[N+]23Cc4n(cc[n+]4C)C2n2cc[n+](C)c2C3)cc1
InChIInChI=1S/C29H42N6O/c1-24-13-15-25(16-14-24)30-26(36)12-10-8-6-4-5-7-9-11-21-35-22-27-31(2)17-19-33(27)29(35)34-20-18-32(3)28(34)23-35/h13-20,29H,4-12,21-23H2,1-3H3/q+2/p+1
InChIKeyNMPAFDAUWXQTBP-UHFFFAOYSA-O
XLogP4.25
TPSA46.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.70
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-N-(4-methylphenyl)undecanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-N-(4-methylphenyl)undecanamide?
The IUPAC name of 11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-N-(4-methylphenyl)undecanamide (CID 59404329) is 11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-N-(4-methylphenyl)undecanamide.
What is the SMILES notation for 11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-N-(4-methylphenyl)undecanamide?
The canonical SMILES for 11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-N-(4-methylphenyl)undecanamide is Cc1ccc(NC(=O)CCCCCCCCCC[N+]23Cc4n(cc[n+]4C)C2n2cc[n+](C)c2C3)cc1.
What is the InChIKey of 11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-N-(4-methylphenyl)undecanamide?
The InChIKey is NMPAFDAUWXQTBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H42N6O/c1-24-13-15-25(16-14-24)30-26(36)12-10-8-6-4-5-7-9-11-21-35-22-27-31(2)17-19-33(27)29(35)34-20-18-32(3)28(34)23-35/h13-20,29H,4-12,21-23H2,1-3H3/q+2/p+1.
What are the key properties of 11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-N-(4-methylphenyl)undecanamide?
11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-N-(4-methylphenyl)undecanamide has a molecular weight of 491.70 g/mol, XLogP of 4.25, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(5,11-dimethyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-N-(4-methylphenyl)undecanamide is sourced from PubChem (CID 59404329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).