4-methyl-N-[3-(2-prop-1-enylpyridin-1-ium-1-yl)propyl]dithiolane-4-carboxamide

C16H23N2OS2+ — CID 123531233

IUPAC4-methyl-N-[3-(2-prop-1-enylpyridin-1-ium-1-yl)propyl]dithiolane-4-carboxamide
SMILESCC=Cc1cccc[n+]1CCCNC(=O)C1(C)CSSC1
InChIInChI=1S/C16H22N2OS2/c1-3-7-14-8-4-5-10-18(14)11-6-9-17-15(19)16(2)12-20-21-13-16/h3-5,7-8,10H,6,9,11-13H2,1-2H3/p+1
InChIKeyLEIZKSRIFILCAO-UHFFFAOYSA-O
MW323.51 g/mol
LogP2.91
Rot. Bonds6

About 4-methyl-N-[3-(2-prop-1-enylpyridin-1-ium-1-yl)propyl]dithiolane-4-carboxamide

4-methyl-N-[3-(2-prop-1-enylpyridin-1-ium-1-yl)propyl]dithiolane-4-carboxamide (PubChem CID 123531233) has the molecular formula C16H23N2OS2+ and a molecular weight of 323.51 g/mol. Its IUPAC name is 4-methyl-N-[3-(2-prop-1-enylpyridin-1-ium-1-yl)propyl]dithiolane-4-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[3-(2-prop-1-enylpyridin-1-ium-1-yl)propyl]dithiolane-4-carboxamide
PubChem CID123531233
Molecular FormulaC16H23N2OS2+
Molecular Weight323.51 g/mol
Exact Mass323.12
IUPAC Name4-methyl-N-[3-(2-prop-1-enylpyridin-1-ium-1-yl)propyl]dithiolane-4-carboxamide
SMILESCC=Cc1cccc[n+]1CCCNC(=O)C1(C)CSSC1
InChIInChI=1S/C16H22N2OS2/c1-3-7-14-8-4-5-10-18(14)11-6-9-17-15(19)16(2)12-20-21-13-16/h3-5,7-8,10H,6,9,11-13H2,1-2H3/p+1
InChIKeyLEIZKSRIFILCAO-UHFFFAOYSA-O
XLogP2.91
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(2-prop-1-enylpyridin-1-ium-1-yl)propyl]dithiolane-4-carboxamide?
The IUPAC name of 4-methyl-N-[3-(2-prop-1-enylpyridin-1-ium-1-yl)propyl]dithiolane-4-carboxamide (CID 123531233) is 4-methyl-N-[3-(2-prop-1-enylpyridin-1-ium-1-yl)propyl]dithiolane-4-carboxamide.
What is the SMILES notation for 4-methyl-N-[3-(2-prop-1-enylpyridin-1-ium-1-yl)propyl]dithiolane-4-carboxamide?
The canonical SMILES for 4-methyl-N-[3-(2-prop-1-enylpyridin-1-ium-1-yl)propyl]dithiolane-4-carboxamide is CC=Cc1cccc[n+]1CCCNC(=O)C1(C)CSSC1.
What is the InChIKey of 4-methyl-N-[3-(2-prop-1-enylpyridin-1-ium-1-yl)propyl]dithiolane-4-carboxamide?
The InChIKey is LEIZKSRIFILCAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N2OS2/c1-3-7-14-8-4-5-10-18(14)11-6-9-17-15(19)16(2)12-20-21-13-16/h3-5,7-8,10H,6,9,11-13H2,1-2H3/p+1.
What are the key properties of 4-methyl-N-[3-(2-prop-1-enylpyridin-1-ium-1-yl)propyl]dithiolane-4-carboxamide?
4-methyl-N-[3-(2-prop-1-enylpyridin-1-ium-1-yl)propyl]dithiolane-4-carboxamide has a molecular weight of 323.51 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(2-prop-1-enylpyridin-1-ium-1-yl)propyl]dithiolane-4-carboxamide is sourced from PubChem (CID 123531233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).