6-(pyridin-1-ium-3-carbonylamino)hexanoic acid

C12H17N2O3+ — CID 3988361

IUPAC6-(pyridin-1-ium-3-carbonylamino)hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1ccc[nH+]c1
InChIInChI=1S/C12H16N2O3/c15-11(16)6-2-1-3-8-14-12(17)10-5-4-7-13-9-10/h4-5,7,9H,1-3,6,8H2,(H,14,17)(H,15,16)/p+1
InChIKeyALBSCFOQDIEZGC-UHFFFAOYSA-O
MW237.28 g/mol
LogP0.88
Rot. Bonds7

About 6-(pyridin-1-ium-3-carbonylamino)hexanoic acid

6-(pyridin-1-ium-3-carbonylamino)hexanoic acid (PubChem CID 3988361) has the molecular formula C12H17N2O3+ and a molecular weight of 237.28 g/mol. Its IUPAC name is 6-(pyridin-1-ium-3-carbonylamino)hexanoic acid.

Molecular Properties

Compound Name6-(pyridin-1-ium-3-carbonylamino)hexanoic acid
PubChem CID3988361
Molecular FormulaC12H17N2O3+
Molecular Weight237.28 g/mol
Exact Mass237.12
IUPAC Name6-(pyridin-1-ium-3-carbonylamino)hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1ccc[nH+]c1
InChIInChI=1S/C12H16N2O3/c15-11(16)6-2-1-3-8-14-12(17)10-5-4-7-13-9-10/h4-5,7,9H,1-3,6,8H2,(H,14,17)(H,15,16)/p+1
InChIKeyALBSCFOQDIEZGC-UHFFFAOYSA-O
XLogP0.88
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(pyridin-1-ium-3-carbonylamino)acetic acid
CID 3613751
2-(pyridin-1-ium-3-carbonylamino)acetic acid chloride
CID 44658280
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
7-[(4-hydroxybenzoyl)amino]heptanoic acid
CID 24691793
7-[(4-carbamoylbenzoyl)amino]heptanoic acid
CID 43358997
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
7-[(3-cyanobenzoyl)amino]heptanoic acid
CID 24707354
6-[(3-acetamidobenzoyl)amino]hexanoic acid
CID 43170043
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
7-[[4-(dimethylcarbamoyl)benzoyl]amino]heptanoic acid
CID 119350798
7-(3H-benzimidazole-5-carbonylamino)heptanoic acid
CID 24701477
6-(3H-benzimidazole-5-carbonylamino)hexanoic acid
CID 24693312

Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-1-ium-3-carbonylamino)hexanoic acid?
The IUPAC name of 6-(pyridin-1-ium-3-carbonylamino)hexanoic acid (CID 3988361) is 6-(pyridin-1-ium-3-carbonylamino)hexanoic acid.
What is the SMILES notation for 6-(pyridin-1-ium-3-carbonylamino)hexanoic acid?
The canonical SMILES for 6-(pyridin-1-ium-3-carbonylamino)hexanoic acid is O=C(O)CCCCCNC(=O)c1ccc[nH+]c1.
What is the InChIKey of 6-(pyridin-1-ium-3-carbonylamino)hexanoic acid?
The InChIKey is ALBSCFOQDIEZGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N2O3/c15-11(16)6-2-1-3-8-14-12(17)10-5-4-7-13-9-10/h4-5,7,9H,1-3,6,8H2,(H,14,17)(H,15,16)/p+1.
What are the key properties of 6-(pyridin-1-ium-3-carbonylamino)hexanoic acid?
6-(pyridin-1-ium-3-carbonylamino)hexanoic acid has a molecular weight of 237.28 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-1-ium-3-carbonylamino)hexanoic acid is sourced from PubChem (CID 3988361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).