N-hexyl-1-[10-[4-(hexylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide

C34H56Br2N4O2 — CID 44586352

IUPACN-hexyl-1-[10-[4-(hexylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide
SMILESCCCCCCNC(=O)c1cc[n+](CCCCCCCCCC[n+]2ccc(C(=O)NCCCCCC)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C34H54N4O2.2BrH/c1-3-5-7-15-23-35-33(39)31-19-27-37(28-20-31)25-17-13-11-9-10-12-14-18-26-38-29-21-32(22-30-38)34(40)36-24-16-8-6-4-2;;/h19-22,27-30H,3-18,23-26H2,1-2H3;2*1H
InChIKeyLSXDFGCONDXKPT-UHFFFAOYSA-N
MW712.66 g/mol
LogP0.71
Rot. Bonds23

About N-hexyl-1-[10-[4-(hexylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide

N-hexyl-1-[10-[4-(hexylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide (PubChem CID 44586352) has the molecular formula C34H56Br2N4O2 and a molecular weight of 712.66 g/mol. Its IUPAC name is N-hexyl-1-[10-[4-(hexylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide.

Molecular Properties

Compound NameN-hexyl-1-[10-[4-(hexylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide
PubChem CID44586352
Molecular FormulaC34H56Br2N4O2
Molecular Weight712.66 g/mol
Exact Mass710.28
IUPAC NameN-hexyl-1-[10-[4-(hexylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide
SMILESCCCCCCNC(=O)c1cc[n+](CCCCCCCCCC[n+]2ccc(C(=O)NCCCCCC)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C34H54N4O2.2BrH/c1-3-5-7-15-23-35-33(39)31-19-27-37(28-20-31)25-17-13-11-9-10-12-14-18-26-38-29-21-32(22-30-38)34(40)36-24-16-8-6-4-2;;/h19-22,27-30H,3-18,23-26H2,1-2H3;2*1H
InChIKeyLSXDFGCONDXKPT-UHFFFAOYSA-N
XLogP0.71
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.66
LogP ≤ 50.71
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 N-hexyl-1-[10-[4-(hexylcarbamoyl)pyridin-1-ium-1-yl]decyl]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 N-hexyl-1-[10-[4-(hexylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide?
The IUPAC name of N-hexyl-1-[10-[4-(hexylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide (CID 44586352) is N-hexyl-1-[10-[4-(hexylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide.
What is the SMILES notation for N-hexyl-1-[10-[4-(hexylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide?
The canonical SMILES for N-hexyl-1-[10-[4-(hexylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide is CCCCCCNC(=O)c1cc[n+](CCCCCCCCCC[n+]2ccc(C(=O)NCCCCCC)cc2)cc1.[Br-].[Br-].
What is the InChIKey of N-hexyl-1-[10-[4-(hexylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide?
The InChIKey is LSXDFGCONDXKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N4O2.2BrH/c1-3-5-7-15-23-35-33(39)31-19-27-37(28-20-31)25-17-13-11-9-10-12-14-18-26-38-29-21-32(22-30-38)34(40)36-24-16-8-6-4-2;;/h19-22,27-30H,3-18,23-26H2,1-2H3;2*1H.
What are the key properties of N-hexyl-1-[10-[4-(hexylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide?
N-hexyl-1-[10-[4-(hexylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide has a molecular weight of 712.66 g/mol, XLogP of 0.71, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-1-[10-[4-(hexylcarbamoyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-carboxamide dibromide is sourced from PubChem (CID 44586352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).