7-chloro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylquinolin-1-ium

C21H23ClN3O+ — CID 7441754

IUPAC7-chloro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylquinolin-1-ium
SMILESCOc1ccc(N2CCN(c3cc(C)c4ccc(Cl)cc4[nH+]3)CC2)cc1
InChIInChI=1S/C21H22ClN3O/c1-15-13-21(23-20-14-16(22)3-8-19(15)20)25-11-9-24(10-12-25)17-4-6-18(26-2)7-5-17/h3-8,13-14H,9-12H2,1-2H3/p+1
InChIKeyQDLPIAQVCAURBF-UHFFFAOYSA-O
MW368.89 g/mol
LogP3.95
Rot. Bonds3

About 7-chloro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylquinolin-1-ium

7-chloro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylquinolin-1-ium (PubChem CID 7441754) has the molecular formula C21H23ClN3O+ and a molecular weight of 368.89 g/mol. Its IUPAC name is 7-chloro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylquinolin-1-ium.

Molecular Properties

Compound Name7-chloro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylquinolin-1-ium
PubChem CID7441754
Molecular FormulaC21H23ClN3O+
Molecular Weight368.89 g/mol
Exact Mass368.15
IUPAC Name7-chloro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylquinolin-1-ium
SMILESCOc1ccc(N2CCN(c3cc(C)c4ccc(Cl)cc4[nH+]3)CC2)cc1
InChIInChI=1S/C21H22ClN3O/c1-15-13-21(23-20-14-16(22)3-8-19(15)20)25-11-9-24(10-12-25)17-4-6-18(26-2)7-5-17/h3-8,13-14H,9-12H2,1-2H3/p+1
InChIKeyQDLPIAQVCAURBF-UHFFFAOYSA-O
XLogP3.95
TPSA29.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-4-methyl-2-(4-phenylpiperazin-1-yl)quinolin-1-ium
CID 7441761
2-(azepan-1-yl)-7-chloro-4-methylquinolin-1-ium
CID 7453143
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methoxy-4-methylquinolin-1-ium
CID 7441767
4-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]benzene-1,2-diamine
CID 11461237
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2992112
2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylquinoline
CID 4884632
(3R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1098219
diethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-2,6-dicarboxylate
CID 7084952
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
1-(4-methoxyphenyl)piperidine
CID 10130315
N-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)methanimine
CID 795095
1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylquinolin-1-ium?
The IUPAC name of 7-chloro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylquinolin-1-ium (CID 7441754) is 7-chloro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylquinolin-1-ium.
What is the SMILES notation for 7-chloro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylquinolin-1-ium?
The canonical SMILES for 7-chloro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylquinolin-1-ium is COc1ccc(N2CCN(c3cc(C)c4ccc(Cl)cc4[nH+]3)CC2)cc1.
What is the InChIKey of 7-chloro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylquinolin-1-ium?
The InChIKey is QDLPIAQVCAURBF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22ClN3O/c1-15-13-21(23-20-14-16(22)3-8-19(15)20)25-11-9-24(10-12-25)17-4-6-18(26-2)7-5-17/h3-8,13-14H,9-12H2,1-2H3/p+1.
What are the key properties of 7-chloro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylquinolin-1-ium?
7-chloro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylquinolin-1-ium has a molecular weight of 368.89 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylquinolin-1-ium is sourced from PubChem (CID 7441754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).