1-heptyl-4-methylpiperazine-1,4-diium

C12H28N2+2 — CID 101132983

IUPAC1-heptyl-4-methylpiperazine-1,4-diium
SMILESCCCCCCC[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C12H26N2/c1-3-4-5-6-7-8-14-11-9-13(2)10-12-14/h3-12H2,1-2H3/p+2
InChIKeyFSVIYFNDCHOFRT-UHFFFAOYSA-P
MW200.37 g/mol
LogP-0.63
Rot. Bonds6

About 1-heptyl-4-methylpiperazine-1,4-diium

1-heptyl-4-methylpiperazine-1,4-diium (PubChem CID 101132983) has the molecular formula C12H28N2+2 and a molecular weight of 200.37 g/mol. Its IUPAC name is 1-heptyl-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-heptyl-4-methylpiperazine-1,4-diium
PubChem CID101132983
Molecular FormulaC12H28N2+2
Molecular Weight200.37 g/mol
Exact Mass200.22
IUPAC Name1-heptyl-4-methylpiperazine-1,4-diium
SMILESCCCCCCC[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C12H26N2/c1-3-4-5-6-7-8-14-11-9-13(2)10-12-14/h3-12H2,1-2H3/p+2
InChIKeyFSVIYFNDCHOFRT-UHFFFAOYSA-P
XLogP-0.63
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-heptyl-4-methylpiperazine-1,4-diium 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-decylpyrrolidin-1-ium acetate
CID 171569626
4-methyl-1-undecylpiperidin-1-ium chloride
CID 171569637
1-heptyl-4-methylpiperidin-1-ium fluoride
CID 171570371
1-dodecyl-4-methylpiperidin-1-ium fluoride
CID 171570519
4-butyl-1-nonylpiperidin-1-ium chloride
CID 171570141
4-butyl-1-octylpiperidin-1-ium cyanide
CID 171571334
1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615609
bis(1-methylpyrrolidin-1-ium);pentane;dibromide
CID 68574045
1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate
CID 171571198
4-butylmorpholin-4-ium
CID 18931037
1-pentylpiperidin-1-ium-4-carboxamide
CID 86308802
3-butyl-1-undecylpyrrolidin-1-ium chloride
CID 171571284

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-heptyl-4-methylpiperazine-1,4-diium (CID 101132983) is 1-heptyl-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-heptyl-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-heptyl-4-methylpiperazine-1,4-diium is CCCCCCC[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 1-heptyl-4-methylpiperazine-1,4-diium?
The InChIKey is FSVIYFNDCHOFRT-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H26N2/c1-3-4-5-6-7-8-14-11-9-13(2)10-12-14/h3-12H2,1-2H3/p+2.
What are the key properties of 1-heptyl-4-methylpiperazine-1,4-diium?
1-heptyl-4-methylpiperazine-1,4-diium has a molecular weight of 200.37 g/mol, XLogP of -0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 101132983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).