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'}

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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).