1-[2-(dibutylamino)-2-sulfanylideneethyl]pyridin-1-ium-3-carboxylic acid

C16H25N2O2S+ — CID 58871736

IUPAC1-[2-(dibutylamino)-2-sulfanylideneethyl]pyridin-1-ium-3-carboxylic acid
SMILESCCCCN(CCCC)C(=S)C[n+]1cccc(C(=O)O)c1
InChIInChI=1S/C16H24N2O2S/c1-3-5-10-18(11-6-4-2)15(21)13-17-9-7-8-14(12-17)16(19)20/h7-9,12H,3-6,10-11,13H2,1-2H3/p+1
InChIKeyHLBVIMHIDSJJKB-UHFFFAOYSA-O
MW309.45 g/mol
LogP2.90
Rot. Bonds9

About 1-[2-(dibutylamino)-2-sulfanylideneethyl]pyridin-1-ium-3-carboxylic acid

1-[2-(dibutylamino)-2-sulfanylideneethyl]pyridin-1-ium-3-carboxylic acid (PubChem CID 58871736) has the molecular formula C16H25N2O2S+ and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[2-(dibutylamino)-2-sulfanylideneethyl]pyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dibutylamino)-2-sulfanylideneethyl]pyridin-1-ium-3-carboxylic acid
PubChem CID58871736
Molecular FormulaC16H25N2O2S+
Molecular Weight309.45 g/mol
Exact Mass309.16
IUPAC Name1-[2-(dibutylamino)-2-sulfanylideneethyl]pyridin-1-ium-3-carboxylic acid
SMILESCCCCN(CCCC)C(=S)C[n+]1cccc(C(=O)O)c1
InChIInChI=1S/C16H24N2O2S/c1-3-5-10-18(11-6-4-2)15(21)13-17-9-7-8-14(12-17)16(19)20/h7-9,12H,3-6,10-11,13H2,1-2H3/p+1
InChIKeyHLBVIMHIDSJJKB-UHFFFAOYSA-O
XLogP2.90
TPSA44.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(hexylamino)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid
CID 58871716
benzoic acid;dibutylcarbamic acid
CID 160812669
1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide
CID 14009536
2-(3-butylpyridin-1-ium-1-yl)-1-phenylethanone
CID 22462652
N,N-dibutylbenzenecarbothioamide
CID 12716080
1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid
CID 67320816
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid
CID 11473170
1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride
CID 44660229
1-ethylpyridin-1-ium-3-carboxylic acid;4-methylbenzenesulfonate
CID 139814613
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide
CID 11473169
1-[2-(dibutylamino)-2-oxoethyl]quinolin-1-ium-3-carboxylic acid
CID 58871734
1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride
CID 69331044

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dibutylamino)-2-sulfanylideneethyl]pyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1-[2-(dibutylamino)-2-sulfanylideneethyl]pyridin-1-ium-3-carboxylic acid (CID 58871736) is 1-[2-(dibutylamino)-2-sulfanylideneethyl]pyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-[2-(dibutylamino)-2-sulfanylideneethyl]pyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-[2-(dibutylamino)-2-sulfanylideneethyl]pyridin-1-ium-3-carboxylic acid is CCCCN(CCCC)C(=S)C[n+]1cccc(C(=O)O)c1.
What is the InChIKey of 1-[2-(dibutylamino)-2-sulfanylideneethyl]pyridin-1-ium-3-carboxylic acid?
The InChIKey is HLBVIMHIDSJJKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24N2O2S/c1-3-5-10-18(11-6-4-2)15(21)13-17-9-7-8-14(12-17)16(19)20/h7-9,12H,3-6,10-11,13H2,1-2H3/p+1.
What are the key properties of 1-[2-(dibutylamino)-2-sulfanylideneethyl]pyridin-1-ium-3-carboxylic acid?
1-[2-(dibutylamino)-2-sulfanylideneethyl]pyridin-1-ium-3-carboxylic acid has a molecular weight of 309.45 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dibutylamino)-2-sulfanylideneethyl]pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 58871736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).