1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide dibromide

C30H48Br2N4O2 — CID 11467949

IUPAC1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide dibromide
SMILESCCCCCC[n+]1ccc(C(=O)NCCCCCCNC(=O)c2cc[n+](CCCCCC)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C30H46N4O2.2BrH/c1-3-5-7-13-21-33-23-15-27(16-24-33)29(35)31-19-11-9-10-12-20-32-30(36)28-17-25-34(26-18-28)22-14-8-6-4-2;;/h15-18,23-26H,3-14,19-22H2,1-2H3;2*1H
InChIKeyMXKFHAFFJGHJOP-UHFFFAOYSA-N
MW656.55 g/mol
LogP-0.85
Rot. Bonds19

About 1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide dibromide

1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide dibromide (PubChem CID 11467949) has the molecular formula C30H48Br2N4O2 and a molecular weight of 656.55 g/mol. Its IUPAC name is 1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide dibromide.

Molecular Properties

Compound Name1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide dibromide
PubChem CID11467949
Molecular FormulaC30H48Br2N4O2
Molecular Weight656.55 g/mol
Exact Mass654.21
IUPAC Name1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide dibromide
SMILESCCCCCC[n+]1ccc(C(=O)NCCCCCCNC(=O)c2cc[n+](CCCCCC)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C30H46N4O2.2BrH/c1-3-5-7-13-21-33-23-15-27(16-24-33)29(35)31-19-11-9-10-12-20-32-30(36)28-17-25-34(26-18-28)22-14-8-6-4-2;;/h15-18,23-26H,3-14,19-22H2,1-2H3;2*1H
InChIKeyMXKFHAFFJGHJOP-UHFFFAOYSA-N
XLogP-0.85
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.55
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide dibromide 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 1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide dibromide?
The IUPAC name of 1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide dibromide (CID 11467949) is 1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide dibromide.
What is the SMILES notation for 1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide dibromide?
The canonical SMILES for 1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide dibromide is CCCCCC[n+]1ccc(C(=O)NCCCCCCNC(=O)c2cc[n+](CCCCCC)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide dibromide?
The InChIKey is MXKFHAFFJGHJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O2.2BrH/c1-3-5-7-13-21-33-23-15-27(16-24-33)29(35)31-19-11-9-10-12-20-32-30(36)28-17-25-34(26-18-28)22-14-8-6-4-2;;/h15-18,23-26H,3-14,19-22H2,1-2H3;2*1H.
What are the key properties of 1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide dibromide?
1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide dibromide has a molecular weight of 656.55 g/mol, XLogP of -0.85, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide dibromide is sourced from PubChem (CID 11467949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).