2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane

C28H37N3O2 — CID 143579320

IUPAC2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane
SMILESCC.CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C26H31N3O2.C2H6/c1-27(2)20-11-7-18(8-12-20)25(19-9-13-21(14-10-19)28(3)4)23-16-15-22(29(5)6)17-24(23)26(30)31;1-2/h7-17,25H,1-6H3,(H,30,31);1-2H3
InChIKeyNZGLTJKJQSLIDS-UHFFFAOYSA-N
MW447.62 g/mol
LogP5.79
Rot. Bonds7

About 2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane

2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane (PubChem CID 143579320) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane.

Molecular Properties

Compound Name2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane
PubChem CID143579320
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane
SMILESCC.CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C26H31N3O2.C2H6/c1-27(2)20-11-7-18(8-12-20)25(19-9-13-21(14-10-19)28(3)4)23-16-15-22(29(5)6)17-24(23)26(30)31;1-2/h7-17,25H,1-6H3,(H,30,31);1-2H3
InChIKeyNZGLTJKJQSLIDS-UHFFFAOYSA-N
XLogP5.79
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane?
The IUPAC name of 2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane (CID 143579320) is 2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane.
What is the SMILES notation for 2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane?
The canonical SMILES for 2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane is CC.CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane?
The InChIKey is NZGLTJKJQSLIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2.C2H6/c1-27(2)20-11-7-18(8-12-20)25(19-9-13-21(14-10-19)28(3)4)23-16-15-22(29(5)6)17-24(23)26(30)31;1-2/h7-17,25H,1-6H3,(H,30,31);1-2H3.
What are the key properties of 2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane?
2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane has a molecular weight of 447.62 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane is sourced from PubChem (CID 143579320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).