3-(3-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)prop-2-en-1-one chloride

C22H20ClNO — CID 2775422

IUPAC3-(3-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)prop-2-en-1-one chloride
SMILESCc1ccc(C(=O)C=C[n+]2cccc(Cc3ccccc3)c2)cc1.[Cl-]
InChIInChI=1S/C22H20NO.ClH/c1-18-9-11-21(12-10-18)22(24)13-15-23-14-5-8-20(17-23)16-19-6-3-2-4-7-19;/h2-15,17H,16H2,1H3;1H/q+1;/p-1
InChIKeyVZABFAAHISUXCZ-UHFFFAOYSA-M
MW349.86 g/mol
LogP1.23
Rot. Bonds5

About 3-(3-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)prop-2-en-1-one chloride

3-(3-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)prop-2-en-1-one chloride (PubChem CID 2775422) has the molecular formula C22H20ClNO and a molecular weight of 349.86 g/mol. Its IUPAC name is 3-(3-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)prop-2-en-1-one chloride.

Molecular Properties

Compound Name3-(3-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)prop-2-en-1-one chloride
PubChem CID2775422
Molecular FormulaC22H20ClNO
Molecular Weight349.86 g/mol
Exact Mass349.12
IUPAC Name3-(3-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)prop-2-en-1-one chloride
SMILESCc1ccc(C(=O)C=C[n+]2cccc(Cc3ccccc3)c2)cc1.[Cl-]
InChIInChI=1S/C22H20NO.ClH/c1-18-9-11-21(12-10-18)22(24)13-15-23-14-5-8-20(17-23)16-19-6-3-2-4-7-19;/h2-15,17H,16H2,1H3;1H/q+1;/p-1
InChIKeyVZABFAAHISUXCZ-UHFFFAOYSA-M
XLogP1.23
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one chloride
CID 18530217
(E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one
CID 6041695
(E)-1-(4-methylphenyl)-5-phenylpent-2-en-1-one
CID 162644983
3-(3-methylpyridin-1-ium-1-yl)prop-2-enoic acid
CID 4063756
1-benzyl-4-methylbenzene;toluene
CID 144690555
(E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one chloride
CID 20788358
benzylbenzene;propane;toluene
CID 90753545
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
(2E,4E)-4-methyl-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 1236722
(2E,4Z)-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 92526505
(2Z,4E)-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 54612350
(2E,4Z)-4-methyl-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 51661966

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)prop-2-en-1-one chloride?
The IUPAC name of 3-(3-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)prop-2-en-1-one chloride (CID 2775422) is 3-(3-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)prop-2-en-1-one chloride.
What is the SMILES notation for 3-(3-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)prop-2-en-1-one chloride?
The canonical SMILES for 3-(3-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)prop-2-en-1-one chloride is Cc1ccc(C(=O)C=C[n+]2cccc(Cc3ccccc3)c2)cc1.[Cl-].
What is the InChIKey of 3-(3-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)prop-2-en-1-one chloride?
The InChIKey is VZABFAAHISUXCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20NO.ClH/c1-18-9-11-21(12-10-18)22(24)13-15-23-14-5-8-20(17-23)16-19-6-3-2-4-7-19;/h2-15,17H,16H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(3-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)prop-2-en-1-one chloride?
3-(3-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)prop-2-en-1-one chloride has a molecular weight of 349.86 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)prop-2-en-1-one chloride is sourced from PubChem (CID 2775422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).