2-chloro-7,8-dimethyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline

C22H25ClN3+ — CID 9344953

IUPAC2-chloro-7,8-dimethyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline
SMILESCc1ccc2cc(C[NH+]3CCN(c4ccccc4)CC3)c(Cl)nc2c1C
InChIInChI=1S/C22H24ClN3/c1-16-8-9-18-14-19(22(23)24-21(18)17(16)2)15-25-10-12-26(13-11-25)20-6-4-3-5-7-20/h3-9,14H,10-13,15H2,1-2H3/p+1
InChIKeyKZUSIIDMFFNEBZ-UHFFFAOYSA-O
MW366.92 g/mol
LogP3.41
Rot. Bonds3

About 2-chloro-7,8-dimethyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline

2-chloro-7,8-dimethyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline (PubChem CID 9344953) has the molecular formula C22H25ClN3+ and a molecular weight of 366.92 g/mol. Its IUPAC name is 2-chloro-7,8-dimethyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline.

Molecular Properties

Compound Name2-chloro-7,8-dimethyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline
PubChem CID9344953
Molecular FormulaC22H25ClN3+
Molecular Weight366.92 g/mol
Exact Mass366.17
IUPAC Name2-chloro-7,8-dimethyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline
SMILESCc1ccc2cc(C[NH+]3CCN(c4ccccc4)CC3)c(Cl)nc2c1C
InChIInChI=1S/C22H24ClN3/c1-16-8-9-18-14-19(22(23)24-21(18)17(16)2)15-25-10-12-26(13-11-25)20-6-4-3-5-7-20/h3-9,14H,10-13,15H2,1-2H3/p+1
InChIKeyKZUSIIDMFFNEBZ-UHFFFAOYSA-O
XLogP3.41
TPSA20.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.92
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-7-methylsulfanyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline
CID 9344951
ethyl 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperidin-1-ium-4-carboxylate
CID 8718903
(3S)-3-[4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide
CID 9055732
7,9-dichloro-8-methyl-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 2460243
1-[(2,5-difluorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 6942759
6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 7720500
2-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl-methylamino]-1-morpholin-4-ylethanone
CID 8711791
1-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-4-phenylpiperazin-1-ium
CID 7317326
1-(2,3-dimethylphenyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium
CID 6983204
4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one
CID 9172516
1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 6943088
2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 6987526

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7,8-dimethyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline?
The IUPAC name of 2-chloro-7,8-dimethyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline (CID 9344953) is 2-chloro-7,8-dimethyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline.
What is the SMILES notation for 2-chloro-7,8-dimethyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline?
The canonical SMILES for 2-chloro-7,8-dimethyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline is Cc1ccc2cc(C[NH+]3CCN(c4ccccc4)CC3)c(Cl)nc2c1C.
What is the InChIKey of 2-chloro-7,8-dimethyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline?
The InChIKey is KZUSIIDMFFNEBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24ClN3/c1-16-8-9-18-14-19(22(23)24-21(18)17(16)2)15-25-10-12-26(13-11-25)20-6-4-3-5-7-20/h3-9,14H,10-13,15H2,1-2H3/p+1.
What are the key properties of 2-chloro-7,8-dimethyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline?
2-chloro-7,8-dimethyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline has a molecular weight of 366.92 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7,8-dimethyl-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]quinoline is sourced from PubChem (CID 9344953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).