1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid

C14H21N2O3+ — CID 58871716

IUPAC1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid
SMILESCCCCCCNC(=O)C[n+]1cccc(C(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-2-3-4-5-8-15-13(17)11-16-9-6-7-12(10-16)14(18)19/h6-7,9-10H,2-5,8,11H2,1H3,(H-,15,17,18,19)/p+1
InChIKeySCNNZBMQEBUAKN-UHFFFAOYSA-O
MW265.33 g/mol
LogP1.37
Rot. Bonds8

About 1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid

1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid (PubChem CID 58871716) has the molecular formula C14H21N2O3+ and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid
PubChem CID58871716
Molecular FormulaC14H21N2O3+
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid
SMILESCCCCCCNC(=O)C[n+]1cccc(C(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-2-3-4-5-8-15-13(17)11-16-9-6-7-12(10-16)14(18)19/h6-7,9-10H,2-5,8,11H2,1H3,(H-,15,17,18,19)/p+1
InChIKeySCNNZBMQEBUAKN-UHFFFAOYSA-O
XLogP1.37
TPSA70.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.37
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'}

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Related Compounds

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CID 71712796
1-[2-(dibutylamino)-2-sulfanylideneethyl]pyridin-1-ium-3-carboxylic acid
CID 58871736
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid
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1-[2-oxo-2-[6-(phenylmethoxycarbonylamino)hexylamino]ethyl]pyridin-1-ium-3-carboxylate
CID 58871774
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide
CID 11473169
N-(2-heptadecylperoxyethyl)-2-pyridin-1-ium-1-ylacetamide chloride
CID 22186501
N-[3-(hexylamino)-3-oxopropyl]benzamide
CID 17154430
CID 131885807
CID 131885807
N-hexyl-3,3,3-triphenylpropanamide
CID 11417778
N-[3-oxo-3-(pentylamino)propyl]benzamide
CID 17154443
aluminum;3-(dimethylamino)benzoic acid;4-(dodecylamino)-4-oxobutanoic acid;trihydroxide
CID 19855174
2-[2-(octylamino)-2-oxoethyl]benzoic acid
CID 104601721

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid (CID 58871716) is 1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid is CCCCCCNC(=O)C[n+]1cccc(C(=O)O)c1.
What is the InChIKey of 1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid?
The InChIKey is SCNNZBMQEBUAKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N2O3/c1-2-3-4-5-8-15-13(17)11-16-9-6-7-12(10-16)14(18)19/h6-7,9-10H,2-5,8,11H2,1H3,(H-,15,17,18,19)/p+1.
What are the key properties of 1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid?
1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 58871716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).