2-[4-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetic acid

C25H28N3O2+ — CID 102360900

IUPAC2-[4-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetic acid
SMILESCN(C)c1ccc(C(=Cc2cc[n+](CC(=O)O)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H27N3O2/c1-26(2)22-9-5-20(6-10-22)24(21-7-11-23(12-8-21)27(3)4)17-19-13-15-28(16-14-19)18-25(29)30/h5-17H,18H2,1-4H3/p+1
InChIKeyCTMDICXOJJWHCR-UHFFFAOYSA-O
MW402.52 g/mol
LogP3.78
Rot. Bonds7

About 2-[4-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetic acid

2-[4-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetic acid (PubChem CID 102360900) has the molecular formula C25H28N3O2+ and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[4-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetic acid
PubChem CID102360900
Molecular FormulaC25H28N3O2+
Molecular Weight402.52 g/mol
Exact Mass402.22
IUPAC Name2-[4-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetic acid
SMILESCN(C)c1ccc(C(=Cc2cc[n+](CC(=O)O)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H27N3O2/c1-26(2)22-9-5-20(6-10-22)24(21-7-11-23(12-8-21)27(3)4)17-19-13-15-28(16-14-19)18-25(29)30/h5-17H,18H2,1-4H3/p+1
InChIKeyCTMDICXOJJWHCR-UHFFFAOYSA-O
XLogP3.78
TPSA47.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate
CID 171662104
4-[(E)-2-(4-fluorophenyl)-1-phenylethenyl]-N,N-dimethylaniline
CID 101071138
4-[(E)-2-(4-chlorophenyl)-1-phenylethenyl]-N,N-dimethylaniline
CID 20830984
6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 66643442
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 8865368
1,5-bis[4-(dimethylamino)phenyl]-2,4-diphenylpenta-1,4-dien-3-one
CID 66673921
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-diphenylacetamide
CID 3165547
2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid
CID 74251589
1-[4-[N-(4-acetylphenyl)-4-(2,2-diphenylethenyl)anilino]phenyl]ethanone
CID 91417911
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
CID 69397190
CID 69397190
N,N-dimethyl-4-[(E)-1-phenylprop-1-enyl]aniline
CID 5382979

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[4-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetic acid (CID 102360900) is 2-[4-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetic acid is CN(C)c1ccc(C(=Cc2cc[n+](CC(=O)O)cc2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetic acid?
The InChIKey is CTMDICXOJJWHCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N3O2/c1-26(2)22-9-5-20(6-10-22)24(21-7-11-23(12-8-21)27(3)4)17-19-13-15-28(16-14-19)18-25(29)30/h5-17H,18H2,1-4H3/p+1.
What are the key properties of 2-[4-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetic acid?
2-[4-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetic acid has a molecular weight of 402.52 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,2-bis[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 102360900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).