[(3S,4S,5S)-1,5-dimethyl-4,6-diphenyl-2,3,4,5-tetrahydropyridin-1-ium-3-yl]-phenylmethanone

C26H26NO+ — CID 7232930

IUPAC[(3S,4S,5S)-1,5-dimethyl-4,6-diphenyl-2,3,4,5-tetrahydropyridin-1-ium-3-yl]-phenylmethanone
SMILESC[C@@H]1C(c2ccccc2)=[N+](C)C[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C26H26NO/c1-19-24(20-12-6-3-7-13-20)23(26(28)22-16-10-5-11-17-22)18-27(2)25(19)21-14-8-4-9-15-21/h3-17,19,23-24H,18H2,1-2H3/q+1/t19-,23+,24+/m0/s1
InChIKeyCTWBZPZGQUGJLG-WUMKDDEVSA-N
MW368.50 g/mol
LogP5.05
Rot. Bonds4

About [(3S,4S,5S)-1,5-dimethyl-4,6-diphenyl-2,3,4,5-tetrahydropyridin-1-ium-3-yl]-phenylmethanone

[(3S,4S,5S)-1,5-dimethyl-4,6-diphenyl-2,3,4,5-tetrahydropyridin-1-ium-3-yl]-phenylmethanone (PubChem CID 7232930) has the molecular formula C26H26NO+ and a molecular weight of 368.50 g/mol. Its IUPAC name is [(3S,4S,5S)-1,5-dimethyl-4,6-diphenyl-2,3,4,5-tetrahydropyridin-1-ium-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4S,5S)-1,5-dimethyl-4,6-diphenyl-2,3,4,5-tetrahydropyridin-1-ium-3-yl]-phenylmethanone
PubChem CID7232930
Molecular FormulaC26H26NO+
Molecular Weight368.50 g/mol
Exact Mass368.20
IUPAC Name[(3S,4S,5S)-1,5-dimethyl-4,6-diphenyl-2,3,4,5-tetrahydropyridin-1-ium-3-yl]-phenylmethanone
SMILESC[C@@H]1C(c2ccccc2)=[N+](C)C[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C26H26NO/c1-19-24(20-12-6-3-7-13-20)23(26(28)22-16-10-5-11-17-22)18-27(2)25(19)21-14-8-4-9-15-21/h3-17,19,23-24H,18H2,1-2H3/q+1/t19-,23+,24+/m0/s1
InChIKeyCTWBZPZGQUGJLG-WUMKDDEVSA-N
XLogP5.05
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
CID 899673
[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-phenylmethanone
CID 23243414
[(3S,5R)-5-benzoyl-1-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone
CID 23267945
2-benzoyl-4-methyl-3-phenylcyclobutan-1-one
CID 20723879
4-[(1S,2S)-3-benzoyl-2-(4-carboxyphenyl)cyclobutyl]benzoic acid
CID 155223310
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
(1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid
CID 101034358
(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid
CID 54044959
1-[(1R,2S,3R)-3-benzoyl-2-methylcyclopentyl]ethanone
CID 102579014
1-[(1S,2R,3R)-3-benzoyl-2-methylcyclopentyl]ethanone
CID 102181829
ethane;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid
CID 54044958

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-1,5-dimethyl-4,6-diphenyl-2,3,4,5-tetrahydropyridin-1-ium-3-yl]-phenylmethanone?
The IUPAC name of [(3S,4S,5S)-1,5-dimethyl-4,6-diphenyl-2,3,4,5-tetrahydropyridin-1-ium-3-yl]-phenylmethanone (CID 7232930) is [(3S,4S,5S)-1,5-dimethyl-4,6-diphenyl-2,3,4,5-tetrahydropyridin-1-ium-3-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4S,5S)-1,5-dimethyl-4,6-diphenyl-2,3,4,5-tetrahydropyridin-1-ium-3-yl]-phenylmethanone?
The canonical SMILES for [(3S,4S,5S)-1,5-dimethyl-4,6-diphenyl-2,3,4,5-tetrahydropyridin-1-ium-3-yl]-phenylmethanone is C[C@@H]1C(c2ccccc2)=[N+](C)C[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4S,5S)-1,5-dimethyl-4,6-diphenyl-2,3,4,5-tetrahydropyridin-1-ium-3-yl]-phenylmethanone?
The InChIKey is CTWBZPZGQUGJLG-WUMKDDEVSA-N. The full InChI is InChI=1S/C26H26NO/c1-19-24(20-12-6-3-7-13-20)23(26(28)22-16-10-5-11-17-22)18-27(2)25(19)21-14-8-4-9-15-21/h3-17,19,23-24H,18H2,1-2H3/q+1/t19-,23+,24+/m0/s1.
What are the key properties of [(3S,4S,5S)-1,5-dimethyl-4,6-diphenyl-2,3,4,5-tetrahydropyridin-1-ium-3-yl]-phenylmethanone?
[(3S,4S,5S)-1,5-dimethyl-4,6-diphenyl-2,3,4,5-tetrahydropyridin-1-ium-3-yl]-phenylmethanone has a molecular weight of 368.50 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S)-1,5-dimethyl-4,6-diphenyl-2,3,4,5-tetrahydropyridin-1-ium-3-yl]-phenylmethanone is sourced from PubChem (CID 7232930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).