(E)-3-(1-decylpyridin-1-ium-3-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one

C23H32NOS+ — CID 23627045

IUPAC(E)-3-(1-decylpyridin-1-ium-3-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCCCCCCCCCC[n+]1cccc(/C=C/C(=O)c2ccc(C)s2)c1
InChIInChI=1S/C23H32NOS/c1-3-4-5-6-7-8-9-10-17-24-18-11-12-21(19-24)14-15-22(25)23-16-13-20(2)26-23/h11-16,18-19H,3-10,17H2,1-2H3/q+1/b15-14+
InChIKeyYGDYJFNSDYEOCW-CCEZHUSRSA-N
MW370.58 g/mol
LogP6.38
Rot. Bonds12

About (E)-3-(1-decylpyridin-1-ium-3-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-3-(1-decylpyridin-1-ium-3-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 23627045) has the molecular formula C23H32NOS+ and a molecular weight of 370.58 g/mol. Its IUPAC name is (E)-3-(1-decylpyridin-1-ium-3-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-decylpyridin-1-ium-3-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID23627045
Molecular FormulaC23H32NOS+
Molecular Weight370.58 g/mol
Exact Mass370.22
IUPAC Name(E)-3-(1-decylpyridin-1-ium-3-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCCCCCCCCCC[n+]1cccc(/C=C/C(=O)c2ccc(C)s2)c1
InChIInChI=1S/C23H32NOS/c1-3-4-5-6-7-8-9-10-17-24-18-11-12-21(19-24)14-15-22(25)23-16-13-20(2)26-23/h11-16,18-19H,3-10,17H2,1-2H3/q+1/b15-14+
InChIKeyYGDYJFNSDYEOCW-CCEZHUSRSA-N
XLogP6.38
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-dodecylpyridin-1-ium-3-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 71593780
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
(E)-3-[4-(diethylamino)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555091
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
1-dodecylpyridin-1-ium-3-carboxamide iodide
CID 10598096
1-dodecylpyridin-1-ium-3-carboxamide;hydrobromide
CID 126959750
1-hexylpyridin-1-ium-3-carboxamide iodide
CID 10520679
3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide
CID 46890477
(E)-3-(5-methylthiophen-2-yl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545186
(E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 71593856
(E)-3-(1-hexadecylpyridin-1-ium-4-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one bromide
CID 10885942
1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium
CID 132574961

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-decylpyridin-1-ium-3-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-decylpyridin-1-ium-3-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 23627045) is (E)-3-(1-decylpyridin-1-ium-3-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-decylpyridin-1-ium-3-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-decylpyridin-1-ium-3-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one is CCCCCCCCCC[n+]1cccc(/C=C/C(=O)c2ccc(C)s2)c1.
What is the InChIKey of (E)-3-(1-decylpyridin-1-ium-3-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is YGDYJFNSDYEOCW-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H32NOS/c1-3-4-5-6-7-8-9-10-17-24-18-11-12-21(19-24)14-15-22(25)23-16-13-20(2)26-23/h11-16,18-19H,3-10,17H2,1-2H3/q+1/b15-14+.
What are the key properties of (E)-3-(1-decylpyridin-1-ium-3-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-3-(1-decylpyridin-1-ium-3-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 370.58 g/mol, XLogP of 6.38, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-decylpyridin-1-ium-3-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 23627045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).