2-chloro-7-methylsulfanyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline

C21H23ClN3S+ — CID 9344951

IUPAC2-chloro-7-methylsulfanyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline
SMILESCSc1ccc2cc(C[NH+]3CCN(c4ccccc4)CC3)c(Cl)nc2c1
InChIInChI=1S/C21H22ClN3S/c1-26-19-8-7-16-13-17(21(22)23-20(16)14-19)15-24-9-11-25(12-10-24)18-5-3-2-4-6-18/h2-8,13-14H,9-12,15H2,1H3/p+1
InChIKeyDJCFESNOZKHJRT-UHFFFAOYSA-O
MW384.96 g/mol
LogP3.52
Rot. Bonds4

About 2-chloro-7-methylsulfanyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline

2-chloro-7-methylsulfanyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline (PubChem CID 9344951) has the molecular formula C21H23ClN3S+ and a molecular weight of 384.96 g/mol. Its IUPAC name is 2-chloro-7-methylsulfanyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline.

Molecular Properties

Compound Name2-chloro-7-methylsulfanyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline
PubChem CID9344951
Molecular FormulaC21H23ClN3S+
Molecular Weight384.96 g/mol
Exact Mass384.13
IUPAC Name2-chloro-7-methylsulfanyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline
SMILESCSc1ccc2cc(C[NH+]3CCN(c4ccccc4)CC3)c(Cl)nc2c1
InChIInChI=1S/C21H22ClN3S/c1-26-19-8-7-16-13-17(21(22)23-20(16)14-19)15-24-9-11-25(12-10-24)18-5-3-2-4-6-18/h2-8,13-14H,9-12,15H2,1H3/p+1
InChIKeyDJCFESNOZKHJRT-UHFFFAOYSA-O
XLogP3.52
TPSA20.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.96
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methylsulfanyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline?
The IUPAC name of 2-chloro-7-methylsulfanyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline (CID 9344951) is 2-chloro-7-methylsulfanyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline.
What is the SMILES notation for 2-chloro-7-methylsulfanyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline?
The canonical SMILES for 2-chloro-7-methylsulfanyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline is CSc1ccc2cc(C[NH+]3CCN(c4ccccc4)CC3)c(Cl)nc2c1.
What is the InChIKey of 2-chloro-7-methylsulfanyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline?
The InChIKey is DJCFESNOZKHJRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22ClN3S/c1-26-19-8-7-16-13-17(21(22)23-20(16)14-19)15-24-9-11-25(12-10-24)18-5-3-2-4-6-18/h2-8,13-14H,9-12,15H2,1H3/p+1.
What are the key properties of 2-chloro-7-methylsulfanyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline?
2-chloro-7-methylsulfanyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline has a molecular weight of 384.96 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methylsulfanyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline is sourced from PubChem (CID 9344951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).