6-[(4-methylpiperazin-1-yl)methyl]-1-oxidoquinolin-1-ium

C15H19N3O — CID 86079276

IUPAC6-[(4-methylpiperazin-1-yl)methyl]-1-oxidoquinolin-1-ium
SMILESCN1CCN(Cc2ccc3c(ccc[n+]3[O-])c2)CC1
InChIInChI=1S/C15H19N3O/c1-16-7-9-17(10-8-16)12-13-4-5-15-14(11-13)3-2-6-18(15)19/h2-6,11H,7-10,12H2,1H3
InChIKeyWADNXNCZXXLCJL-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.22
Rot. Bonds2

About 6-[(4-methylpiperazin-1-yl)methyl]-1-oxidoquinolin-1-ium

6-[(4-methylpiperazin-1-yl)methyl]-1-oxidoquinolin-1-ium (PubChem CID 86079276) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 6-[(4-methylpiperazin-1-yl)methyl]-1-oxidoquinolin-1-ium.

Molecular Properties

Compound Name6-[(4-methylpiperazin-1-yl)methyl]-1-oxidoquinolin-1-ium
PubChem CID86079276
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name6-[(4-methylpiperazin-1-yl)methyl]-1-oxidoquinolin-1-ium
SMILESCN1CCN(Cc2ccc3c(ccc[n+]3[O-])c2)CC1
InChIInChI=1S/C15H19N3O/c1-16-7-9-17(10-8-16)12-13-4-5-15-14(11-13)3-2-6-18(15)19/h2-6,11H,7-10,12H2,1H3
InChIKeyWADNXNCZXXLCJL-UHFFFAOYSA-N
XLogP1.22
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[(4-methylpiperazin-1-yl)methyl]-1-oxidoquinolin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
1-[(3,4-dimethylphenyl)methyl]-4-methylpiperazine
CID 71214328
1-methyl-5-[(4-methylpiperazin-1-yl)methyl]indazole
CID 145145756
1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
1-methyl-4-[(7-phenylmethoxynaphthalen-2-yl)methyl]piperazine
CID 138106389
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpiperazine
CID 765192
2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline
CID 84789213
2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 143655275
1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-4-methyl-1,4-diazepane
CID 86599629
2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropan-1-amine
CID 134540419
methanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium
CID 58832495

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylpiperazin-1-yl)methyl]-1-oxidoquinolin-1-ium?
The IUPAC name of 6-[(4-methylpiperazin-1-yl)methyl]-1-oxidoquinolin-1-ium (CID 86079276) is 6-[(4-methylpiperazin-1-yl)methyl]-1-oxidoquinolin-1-ium.
What is the SMILES notation for 6-[(4-methylpiperazin-1-yl)methyl]-1-oxidoquinolin-1-ium?
The canonical SMILES for 6-[(4-methylpiperazin-1-yl)methyl]-1-oxidoquinolin-1-ium is CN1CCN(Cc2ccc3c(ccc[n+]3[O-])c2)CC1.
What is the InChIKey of 6-[(4-methylpiperazin-1-yl)methyl]-1-oxidoquinolin-1-ium?
The InChIKey is WADNXNCZXXLCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-16-7-9-17(10-8-16)12-13-4-5-15-14(11-13)3-2-6-18(15)19/h2-6,11H,7-10,12H2,1H3.
What are the key properties of 6-[(4-methylpiperazin-1-yl)methyl]-1-oxidoquinolin-1-ium?
6-[(4-methylpiperazin-1-yl)methyl]-1-oxidoquinolin-1-ium has a molecular weight of 257.34 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylpiperazin-1-yl)methyl]-1-oxidoquinolin-1-ium is sourced from PubChem (CID 86079276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).