3-(benzenesulfonyl)-N-benzyl-6-methylquinolin-1-ium-4-amine

C23H21N2O2S+ — CID 7184583

IUPAC3-(benzenesulfonyl)-N-benzyl-6-methylquinolin-1-ium-4-amine
SMILESCc1ccc2[nH+]cc(S(=O)(=O)c3ccccc3)c(NCc3ccccc3)c2c1
InChIInChI=1S/C23H20N2O2S/c1-17-12-13-21-20(14-17)23(25-15-18-8-4-2-5-9-18)22(16-24-21)28(26,27)19-10-6-3-7-11-19/h2-14,16H,15H2,1H3,(H,24,25)/p+1
InChIKeyBTJDKBMXKBXTJF-UHFFFAOYSA-O
MW389.50 g/mol
LogP4.41
Rot. Bonds5

About 3-(benzenesulfonyl)-N-benzyl-6-methylquinolin-1-ium-4-amine

3-(benzenesulfonyl)-N-benzyl-6-methylquinolin-1-ium-4-amine (PubChem CID 7184583) has the molecular formula C23H21N2O2S+ and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-benzyl-6-methylquinolin-1-ium-4-amine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-benzyl-6-methylquinolin-1-ium-4-amine
PubChem CID7184583
Molecular FormulaC23H21N2O2S+
Molecular Weight389.50 g/mol
Exact Mass389.13
IUPAC Name3-(benzenesulfonyl)-N-benzyl-6-methylquinolin-1-ium-4-amine
SMILESCc1ccc2[nH+]cc(S(=O)(=O)c3ccccc3)c(NCc3ccccc3)c2c1
InChIInChI=1S/C23H20N2O2S/c1-17-12-13-21-20(14-17)23(25-15-18-8-4-2-5-9-18)22(16-24-21)28(26,27)19-10-6-3-7-11-19/h2-14,16H,15H2,1H3,(H,24,25)/p+1
InChIKeyBTJDKBMXKBXTJF-UHFFFAOYSA-O
XLogP4.41
TPSA60.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-benzyl-6-methylquinolin-1-ium-4-amine?
The IUPAC name of 3-(benzenesulfonyl)-N-benzyl-6-methylquinolin-1-ium-4-amine (CID 7184583) is 3-(benzenesulfonyl)-N-benzyl-6-methylquinolin-1-ium-4-amine.
What is the SMILES notation for 3-(benzenesulfonyl)-N-benzyl-6-methylquinolin-1-ium-4-amine?
The canonical SMILES for 3-(benzenesulfonyl)-N-benzyl-6-methylquinolin-1-ium-4-amine is Cc1ccc2[nH+]cc(S(=O)(=O)c3ccccc3)c(NCc3ccccc3)c2c1.
What is the InChIKey of 3-(benzenesulfonyl)-N-benzyl-6-methylquinolin-1-ium-4-amine?
The InChIKey is BTJDKBMXKBXTJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20N2O2S/c1-17-12-13-21-20(14-17)23(25-15-18-8-4-2-5-9-18)22(16-24-21)28(26,27)19-10-6-3-7-11-19/h2-14,16H,15H2,1H3,(H,24,25)/p+1.
What are the key properties of 3-(benzenesulfonyl)-N-benzyl-6-methylquinolin-1-ium-4-amine?
3-(benzenesulfonyl)-N-benzyl-6-methylquinolin-1-ium-4-amine has a molecular weight of 389.50 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-benzyl-6-methylquinolin-1-ium-4-amine is sourced from PubChem (CID 7184583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).