N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(Z)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanamide chloride

C33H43ClN6O — CID 134330209

About N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(Z)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanamide chloride

N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(Z)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanamide chloride (PubChem CID 134330209) has the molecular formula C33H43ClN6O and a molecular weight of 575.20 g/mol. Its IUPAC name is N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(Z)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanamide chloride.

Molecular Properties

• Compound Name: N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(Z)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanamide chloride
• PubChem CID: 134330209
• Molecular Formula: C33H43ClN6O
• Molecular Weight: 575.20 g/mol
• Exact Mass: 574.32
• IUPAC Name: N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(Z)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanamide chloride
• SMILES: C[N+]1=C(/C=C\C=C2\N(CCCCCC(=O)NCCCN=[N+]=[N-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-]
• InChI: InChI=1S/C33H42N6O.ClH/c1-32(2)25-15-8-10-17-27(25)38(5)29(32)19-13-20-30-33(3,4)26-16-9-11-18-28(26)39(30)24-12-6-7-21-31(40)35-22-14-23-36-37-34;/h8-11,13,15-20H,6-7,12,14,21-24H2,1-5H3;1H
• InChIKey: JWFYJJIXFMMPNH-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.20
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(Z)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanamide chloride?

The IUPAC name of N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(Z)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanamide chloride (CID 134330209) is N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(Z)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanamide chloride.

What is the SMILES notation for N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(Z)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanamide chloride?

The canonical SMILES for N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(Z)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanamide chloride is C[N+]1=C(/C=C\C=C2\N(CCCCCC(=O)NCCCN=[N+]=[N-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-].

What is the InChIKey of N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(Z)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanamide chloride?

The InChIKey is JWFYJJIXFMMPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O.ClH/c1-32(2)25-15-8-10-17-27(25)38(5)29(32)19-13-20-30-33(3,4)26-16-9-11-18-28(26)39(30)24-12-6-7-21-31(40)35-22-14-23-36-37-34;/h8-11,13,15-20H,6-7,12,14,21-24H2,1-5H3;1H.

What are the key properties of N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(Z)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanamide chloride?

N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(Z)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanamide chloride has a molecular weight of 575.20 g/mol, XLogP of 4.31, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-azidopropyl)-6-[(2E)-3,3-dimethyl-2-[(Z)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanamide chloride is sourced from PubChem (CID 134330209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).