6-[[2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine-4-carbonyl]amino]hexanoic acid

C26H38N6O3+2 — CID 101357209

IUPAC6-[[2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine-4-carbonyl]amino]hexanoic acid
SMILESCCCC[n+]1ccn(-c2cc(C(=O)NCCCCCC(=O)O)cc(-n3cc[n+](CCCC)c3)n2)c1
InChIInChI=1S/C26H36N6O3/c1-3-5-12-29-14-16-31(20-29)23-18-22(26(35)27-11-9-7-8-10-25(33)34)19-24(28-23)32-17-15-30(21-32)13-6-4-2/h14-21H,3-13H2,1-2H3/p+2
InChIKeySLXLECIEGIVSSP-UHFFFAOYSA-P
MW482.63 g/mol
LogP3.21
Rot. Bonds15

About 6-[[2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine-4-carbonyl]amino]hexanoic acid

6-[[2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine-4-carbonyl]amino]hexanoic acid (PubChem CID 101357209) has the molecular formula C26H38N6O3+2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 6-[[2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine-4-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine-4-carbonyl]amino]hexanoic acid
PubChem CID101357209
Molecular FormulaC26H38N6O3+2
Molecular Weight482.63 g/mol
Exact Mass482.30
IUPAC Name6-[[2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine-4-carbonyl]amino]hexanoic acid
SMILESCCCC[n+]1ccn(-c2cc(C(=O)NCCCCCC(=O)O)cc(-n3cc[n+](CCCC)c3)n2)c1
InChIInChI=1S/C26H36N6O3/c1-3-5-12-29-14-16-31(20-29)23-18-22(26(35)27-11-9-7-8-10-25(33)34)19-24(28-23)32-17-15-30(21-32)13-6-4-2/h14-21H,3-13H2,1-2H3/p+2
InChIKeySLXLECIEGIVSSP-UHFFFAOYSA-P
XLogP3.21
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide
CID 11467950
11-(3-phenylimidazol-1-ium-1-yl)undecanoic acid
CID 122675072
5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291
8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid
CID 22040273
6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid
CID 30627
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
6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid
CID 102513410
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
4-[(4-hexanoylbenzoyl)amino]butanoic acid
CID 174552698
6-[(2-methylpyridine-4-carbonyl)amino]hexanoic acid
CID 106752452

Frequently Asked Questions

What is the IUPAC name of 6-[[2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine-4-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine-4-carbonyl]amino]hexanoic acid (CID 101357209) is 6-[[2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine-4-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine-4-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine-4-carbonyl]amino]hexanoic acid is CCCC[n+]1ccn(-c2cc(C(=O)NCCCCCC(=O)O)cc(-n3cc[n+](CCCC)c3)n2)c1.
What is the InChIKey of 6-[[2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine-4-carbonyl]amino]hexanoic acid?
The InChIKey is SLXLECIEGIVSSP-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H36N6O3/c1-3-5-12-29-14-16-31(20-29)23-18-22(26(35)27-11-9-7-8-10-25(33)34)19-24(28-23)32-17-15-30(21-32)13-6-4-2/h14-21H,3-13H2,1-2H3/p+2.
What are the key properties of 6-[[2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine-4-carbonyl]amino]hexanoic acid?
6-[[2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine-4-carbonyl]amino]hexanoic acid has a molecular weight of 482.63 g/mol, XLogP of 3.21, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine-4-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 101357209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).