1-cycloheptyl-1-methyl-1,4-diazepan-1-ium

C13H27N2+ — CID 22055632

IUPAC1-cycloheptyl-1-methyl-1,4-diazepan-1-ium
SMILESC[N+]1(C2CCCCCC2)CCCNCC1
InChIInChI=1S/C13H27N2/c1-15(11-6-9-14-10-12-15)13-7-4-2-3-5-8-13/h13-14H,2-12H2,1H3/q+1
InChIKeyJLJCMVKJAPSOTP-UHFFFAOYSA-N
MW211.37 g/mol
LogP2.15
Rot. Bonds1

About 1-cycloheptyl-1-methyl-1,4-diazepan-1-ium

1-cycloheptyl-1-methyl-1,4-diazepan-1-ium (PubChem CID 22055632) has the molecular formula C13H27N2+ and a molecular weight of 211.37 g/mol. Its IUPAC name is 1-cycloheptyl-1-methyl-1,4-diazepan-1-ium.

Molecular Properties

Compound Name1-cycloheptyl-1-methyl-1,4-diazepan-1-ium
PubChem CID22055632
Molecular FormulaC13H27N2+
Molecular Weight211.37 g/mol
Exact Mass211.22
IUPAC Name1-cycloheptyl-1-methyl-1,4-diazepan-1-ium
SMILESC[N+]1(C2CCCCCC2)CCCNCC1
InChIInChI=1S/C13H27N2/c1-15(11-6-9-14-10-12-15)13-7-4-2-3-5-8-13/h13-14H,2-12H2,1H3/q+1
InChIKeyJLJCMVKJAPSOTP-UHFFFAOYSA-N
XLogP2.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-cycloheptyl-1-methyl-1,4-diazepan-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-cyclodecyl-1-methylpyrrolidin-1-ium
CID 20725318
1-cyclopentyl-1-methylpyrrolidin-1-ium iodide
CID 118976632
1-cyclooctyl-1,5-dimethylpyrazolidin-1-ium
CID 123280661
1-methyl-1-(oxan-3-yl)piperidin-1-ium iodide
CID 3049313
(6R,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one
CID 124784783
(6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one
CID 124784782
2,2-dimethylpropane;piperidine
CID 158818588
azepane;piperidine
CID 67415778
azacycloheptadecane
CID 22627811
1,12,23,34-tetrazacyclotetratetracontane
CID 15722582
1,6,13-triazacyclononadecane
CID 71376561
1,8,15,22-tetrazacyclooctacosane
CID 15722579

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-1-methyl-1,4-diazepan-1-ium?
The IUPAC name of 1-cycloheptyl-1-methyl-1,4-diazepan-1-ium (CID 22055632) is 1-cycloheptyl-1-methyl-1,4-diazepan-1-ium.
What is the SMILES notation for 1-cycloheptyl-1-methyl-1,4-diazepan-1-ium?
The canonical SMILES for 1-cycloheptyl-1-methyl-1,4-diazepan-1-ium is C[N+]1(C2CCCCCC2)CCCNCC1.
What is the InChIKey of 1-cycloheptyl-1-methyl-1,4-diazepan-1-ium?
The InChIKey is JLJCMVKJAPSOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N2/c1-15(11-6-9-14-10-12-15)13-7-4-2-3-5-8-13/h13-14H,2-12H2,1H3/q+1.
What are the key properties of 1-cycloheptyl-1-methyl-1,4-diazepan-1-ium?
1-cycloheptyl-1-methyl-1,4-diazepan-1-ium has a molecular weight of 211.37 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1-methyl-1,4-diazepan-1-ium is sourced from PubChem (CID 22055632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).