4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-7-carboxylic acid

C28H28N3O2+ — CID 7138047

IUPAC4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-7-carboxylic acid
SMILESCc1cc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccc(C(=O)O)cc2n1
InChIInChI=1S/C28H27N3O2/c1-20-18-26(24-13-12-23(28(32)33)19-25(24)29-20)30-14-16-31(17-15-30)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18-19,27H,14-17H2,1H3,(H,32,33)/p+1
InChIKeyYKCNAXWGCXRFME-UHFFFAOYSA-O
MW438.55 g/mol
LogP3.74
Rot. Bonds5

About 4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-7-carboxylic acid

4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-7-carboxylic acid (PubChem CID 7138047) 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-7-carboxylic acid.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-7-carboxylic acid
PubChem CID7138047
Molecular FormulaC28H28N3O2+
Molecular Weight438.55 g/mol
Exact Mass438.22
IUPAC Name4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-7-carboxylic acid
SMILESCc1cc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccc(C(=O)O)cc2n1
InChIInChI=1S/C28H27N3O2/c1-20-18-26(24-13-12-23(28(32)33)19-25(24)29-20)30-14-16-31(17-15-30)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18-19,27H,14-17H2,1H3,(H,32,33)/p+1
InChIKeyYKCNAXWGCXRFME-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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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-7-carboxylic acid?
The IUPAC name of 4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-7-carboxylic acid (CID 7138047) is 4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-7-carboxylic acid.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-7-carboxylic acid?
The canonical SMILES for 4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-7-carboxylic acid is Cc1cc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccc(C(=O)O)cc2n1.
What is the InChIKey of 4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-7-carboxylic acid?
The InChIKey is YKCNAXWGCXRFME-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27N3O2/c1-20-18-26(24-13-12-23(28(32)33)19-25(24)29-20)30-14-16-31(17-15-30)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18-19,27H,14-17H2,1H3,(H,32,33)/p+1.
What are the key properties of 4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-7-carboxylic acid?
4-(4-benzhydrylpiperazin-4-ium-1-yl)-2-methylquinoline-7-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-7-carboxylic acid is sourced from PubChem (CID 7138047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).