2-[bis[4-(dimethylamino)phenyl]methyl]-4,5-dibromobenzoic acid

C24H24Br2N2O2 — CID 71384371

IUPAC2-[bis[4-(dimethylamino)phenyl]methyl]-4,5-dibromobenzoic acid
SMILESCN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2cc(Br)c(Br)cc2C(=O)O)cc1
InChIInChI=1S/C24H24Br2N2O2/c1-27(2)17-9-5-15(6-10-17)23(16-7-11-18(12-8-16)28(3)4)19-13-21(25)22(26)14-20(19)24(29)30/h5-14,23H,1-4H3,(H,29,30)
InChIKeyKTKDWVCMPSEFQY-UHFFFAOYSA-N
MW532.28 g/mol
LogP6.22
Rot. Bonds6

About 2-[bis[4-(dimethylamino)phenyl]methyl]-4,5-dibromobenzoic acid

2-[bis[4-(dimethylamino)phenyl]methyl]-4,5-dibromobenzoic acid (PubChem CID 71384371) has the molecular formula C24H24Br2N2O2 and a molecular weight of 532.28 g/mol. Its IUPAC name is 2-[bis[4-(dimethylamino)phenyl]methyl]-4,5-dibromobenzoic acid.

Molecular Properties

Compound Name2-[bis[4-(dimethylamino)phenyl]methyl]-4,5-dibromobenzoic acid
PubChem CID71384371
Molecular FormulaC24H24Br2N2O2
Molecular Weight532.28 g/mol
Exact Mass530.02
IUPAC Name2-[bis[4-(dimethylamino)phenyl]methyl]-4,5-dibromobenzoic acid
SMILESCN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2cc(Br)c(Br)cc2C(=O)O)cc1
InChIInChI=1S/C24H24Br2N2O2/c1-27(2)17-9-5-15(6-10-17)23(16-7-11-18(12-8-16)28(3)4)19-13-21(25)22(26)14-20(19)24(29)30/h5-14,23H,1-4H3,(H,29,30)
InChIKeyKTKDWVCMPSEFQY-UHFFFAOYSA-N
XLogP6.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.28
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-4,5-dibromobenzoic acid?
The IUPAC name of 2-[bis[4-(dimethylamino)phenyl]methyl]-4,5-dibromobenzoic acid (CID 71384371) is 2-[bis[4-(dimethylamino)phenyl]methyl]-4,5-dibromobenzoic acid.
What is the SMILES notation for 2-[bis[4-(dimethylamino)phenyl]methyl]-4,5-dibromobenzoic acid?
The canonical SMILES for 2-[bis[4-(dimethylamino)phenyl]methyl]-4,5-dibromobenzoic acid is CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2cc(Br)c(Br)cc2C(=O)O)cc1.
What is the InChIKey of 2-[bis[4-(dimethylamino)phenyl]methyl]-4,5-dibromobenzoic acid?
The InChIKey is KTKDWVCMPSEFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Br2N2O2/c1-27(2)17-9-5-15(6-10-17)23(16-7-11-18(12-8-16)28(3)4)19-13-21(25)22(26)14-20(19)24(29)30/h5-14,23H,1-4H3,(H,29,30).
What are the key properties of 2-[bis[4-(dimethylamino)phenyl]methyl]-4,5-dibromobenzoic acid?
2-[bis[4-(dimethylamino)phenyl]methyl]-4,5-dibromobenzoic acid has a molecular weight of 532.28 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[4-(dimethylamino)phenyl]methyl]-4,5-dibromobenzoic acid is sourced from PubChem (CID 71384371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).