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

C30H48N4O2+2 — CID 11467950

IUPAC1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide
SMILESCCCCCC[n+]1ccc(C(=O)NCCCCCCNC(=O)c2cc[n+](CCCCCC)cc2)cc1
InChIInChI=1S/C30H46N4O2/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/p+2
InChIKeyAVRKVIRZKLJRAZ-UHFFFAOYSA-P
MW496.74 g/mol
LogP5.14
Rot. Bonds19

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

1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide (PubChem CID 11467950) has the molecular formula C30H48N4O2+2 and a molecular weight of 496.74 g/mol. Its IUPAC name is 1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide
PubChem CID11467950
Molecular FormulaC30H48N4O2+2
Molecular Weight496.74 g/mol
Exact Mass496.38
IUPAC Name1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide
SMILESCCCCCC[n+]1ccc(C(=O)NCCCCCCNC(=O)c2cc[n+](CCCCCC)cc2)cc1
InChIInChI=1S/C30H46N4O2/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/p+2
InChIKeyAVRKVIRZKLJRAZ-UHFFFAOYSA-P
XLogP5.14
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 55.14
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 with MolForge

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Launch Full Analysis

Related Compounds

4-[4-(tetradecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 102130264
4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 102130265
N-dodecyl-1-methylpyridin-1-ium-4-carboxamide;hydrobromide
CID 126959756
bis(1-octyl-N-[6-[(1-octylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide);bis(3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone);tetrabromide;dodecahydrate
CID 139182130
1-octyl-N-[4-[(1-octylpyridin-1-ium-4-carbonyl)amino]phenyl]pyridin-1-ium-4-carboxamide dibromide
CID 11297013
N-decyl-4-hydroxybenzamide
CID 15277871
CID 131885807
CID 131885807
4-tert-butyl-N-nonylbenzamide
CID 4642451
N-hexylpyridine-4-carboxamide
CID 3423732
N-decyl-4-sulfanylbenzamide
CID 107032455
4-bromo-N-hexadecylbenzamide
CID 54791037
4-(chloromethyl)-N-hexylbenzamide
CID 43168029

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?
The IUPAC name of 1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide (CID 11467950) is 1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide is CCCCCC[n+]1ccc(C(=O)NCCCCCCNC(=O)c2cc[n+](CCCCCC)cc2)cc1.
What is the InChIKey of 1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide?
The InChIKey is AVRKVIRZKLJRAZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H46N4O2/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/p+2.
What are the key properties of 1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide?
1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide has a molecular weight of 496.74 g/mol, XLogP of 5.14, 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 is sourced from PubChem (CID 11467950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).