4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-8-carboxylic acid

C28H28N3O2+ — CID 7138126

IUPAC4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-8-carboxylic acid
SMILESCc1cc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2cccc(C(=O)O)c2n1
InChIInChI=1S/C28H27N3O2/c1-20-19-25(23-13-8-14-24(28(32)33)26(23)29-20)30-15-17-31(18-16-30)27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,19,27H,15-18H2,1H3,(H,32,33)/p+1
InChIKeyWDDZKXKAYRCSDI-UHFFFAOYSA-O
MW438.55 g/mol
LogP3.74
Rot. Bonds5

About 4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-8-carboxylic acid

4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-8-carboxylic acid (PubChem CID 7138126) has the molecular formula C28H28N3O2+ and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-8-carboxylic acid.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-8-carboxylic acid
PubChem CID7138126
Molecular FormulaC28H28N3O2+
Molecular Weight438.55 g/mol
Exact Mass438.22
IUPAC Name4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-8-carboxylic acid
SMILESCc1cc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2cccc(C(=O)O)c2n1
InChIInChI=1S/C28H27N3O2/c1-20-19-25(23-13-8-14-24(28(32)33)26(23)29-20)30-15-17-31(18-16-30)27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,19,27H,15-18H2,1H3,(H,32,33)/p+1
InChIKeyWDDZKXKAYRCSDI-UHFFFAOYSA-O
XLogP3.74
TPSA57.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-7-carboxylic acid
CID 7138047
1-(8-carboxy-2-methylquinolin-4-yl)piperidine-4-carboxylate
CID 7138134
4-(2,8-dimethylquinolin-4-yl)morpholine
CID 71424846
2-methyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline-8-carboxylic acid
CID 11883837
(4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
CID 4748948
2,8-dimethyl-4-piperazin-1-ylquinoline;hydrochloride
CID 121235975
2-methyl-4-(4-methylpiperazin-1-yl)quinolin-8-ol;hydrochloride
CID 19603387
(4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 7221591
(4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone
CID 7452862
8-fluoro-2-methyl-4-piperazin-1-ylquinoline
CID 39732499
cyclobutanecarboxylic acid;2-methyl-4-pyrrolidin-1-ylquinoline
CID 158504598
4-[(8-carboxy-2-methylquinolin-4-yl)amino]phenolate
CID 54698935

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-8-carboxylic acid?
The IUPAC name of 4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-8-carboxylic acid (CID 7138126) is 4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-8-carboxylic acid.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-8-carboxylic acid?
The canonical SMILES for 4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-8-carboxylic acid is Cc1cc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2cccc(C(=O)O)c2n1.
What is the InChIKey of 4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-8-carboxylic acid?
The InChIKey is WDDZKXKAYRCSDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27N3O2/c1-20-19-25(23-13-8-14-24(28(32)33)26(23)29-20)30-15-17-31(18-16-30)27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,19,27H,15-18H2,1H3,(H,32,33)/p+1.
What are the key properties of 4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-8-carboxylic acid?
4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-8-carboxylic acid has a molecular weight of 438.55 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-8-carboxylic acid is sourced from PubChem (CID 7138126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).