cyclohexyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide

C17H25IN2O3 — CID 22402671

IUPACcyclohexyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide
SMILESCCC(NC(=O)c1ccc[n+](C)c1)C(=O)OC1CCCCC1.[I-]
InChIInChI=1S/C17H24N2O3.HI/c1-3-15(17(21)22-14-9-5-4-6-10-14)18-16(20)13-8-7-11-19(2)12-13;/h7-8,11-12,14-15H,3-6,9-10H2,1-2H3;1H
InChIKeyCQHCWIBZQDUJAI-UHFFFAOYSA-N
MW432.30 g/mol
LogP-1.10
Rot. Bonds5

About cyclohexyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide

cyclohexyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide (PubChem CID 22402671) has the molecular formula C17H25IN2O3 and a molecular weight of 432.30 g/mol. Its IUPAC name is cyclohexyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide.

Molecular Properties

Compound Namecyclohexyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide
PubChem CID22402671
Molecular FormulaC17H25IN2O3
Molecular Weight432.30 g/mol
Exact Mass432.09
IUPAC Namecyclohexyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide
SMILESCCC(NC(=O)c1ccc[n+](C)c1)C(=O)OC1CCCCC1.[I-]
InChIInChI=1S/C17H24N2O3.HI/c1-3-15(17(21)22-14-9-5-4-6-10-14)18-16(20)13-8-7-11-19(2)12-13;/h7-8,11-12,14-15H,3-6,9-10H2,1-2H3;1H
InChIKeyCQHCWIBZQDUJAI-UHFFFAOYSA-N
XLogP-1.10
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide
CID 22402646
(1-cyclopentyloxy-1-oxobutan-2-yl)carbamic acid
CID 141154761
cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]-4-methylpentanoate
CID 87530080
cyclohexyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 155077226
2-[(4-cyclopentyloxy-3-methoxybenzoyl)amino]butanoic acid
CID 119223918
cyclohexyl 2-(2-ethylanilino)propanoate
CID 70524306
cyclohexyl (2S)-2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 170067038
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(1-methylpyridin-1-ium-3-yl)methanone iodide
CID 139055719
methyl 2-[(4-cyanobenzoyl)amino]butanoate
CID 113252769
cyclohexyl 2-(2-aminophenoxy)butanoate
CID 82027657
3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
CID 155011695
cyclopropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 159673903

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide?
The IUPAC name of cyclohexyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide (CID 22402671) is cyclohexyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide.
What is the SMILES notation for cyclohexyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide?
The canonical SMILES for cyclohexyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide is CCC(NC(=O)c1ccc[n+](C)c1)C(=O)OC1CCCCC1.[I-].
What is the InChIKey of cyclohexyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide?
The InChIKey is CQHCWIBZQDUJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3.HI/c1-3-15(17(21)22-14-9-5-4-6-10-14)18-16(20)13-8-7-11-19(2)12-13;/h7-8,11-12,14-15H,3-6,9-10H2,1-2H3;1H.
What are the key properties of cyclohexyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide?
cyclohexyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide has a molecular weight of 432.30 g/mol, XLogP of -1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide is sourced from PubChem (CID 22402671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).