1,4-dimethyl-2,3,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium

C10H21N2+ — CID 70559144

IUPAC1,4-dimethyl-2,3,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium
SMILESCN1CC[N+]2(C)CCCCCC12
InChIInChI=1S/C10H21N2/c1-11-7-9-12(2)8-5-3-4-6-10(11)12/h10H,3-9H2,1-2H3/q+1
InChIKeyDORSVEQGVLMLFV-UHFFFAOYSA-N
MW169.29 g/mol
LogP1.28
Rot. Bonds

About 1,4-dimethyl-2,3,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium

1,4-dimethyl-2,3,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium (PubChem CID 70559144) has the molecular formula C10H21N2+ and a molecular weight of 169.29 g/mol. Its IUPAC name is 1,4-dimethyl-2,3,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium.

Molecular Properties

Compound Name1,4-dimethyl-2,3,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium
PubChem CID70559144
Molecular FormulaC10H21N2+
Molecular Weight169.29 g/mol
Exact Mass169.17
IUPAC Name1,4-dimethyl-2,3,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium
SMILESCN1CC[N+]2(C)CCCCCC12
InChIInChI=1S/C10H21N2/c1-11-7-9-12(2)8-5-3-4-6-10(11)12/h10H,3-9H2,1-2H3/q+1
InChIKeyDORSVEQGVLMLFV-UHFFFAOYSA-N
XLogP1.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,4-dimethyl-2,3,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium with MolForge

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Related Compounds

1,4,7-trimethyl-2,3,5,6,8,8a-hexahydroimidazo[1,2-a]pyrazin-4-ium
CID 11601256
1-cyclodecyl-1-methylpyrrolidin-1-ium
CID 20725318
1-cyclopentyl-1-methylpyrrolidin-1-ium iodide
CID 118976632
1-tert-butyl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-ium
CID 91308454
(15R,16R)-1,8-dimethyl-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane
CID 12023128
(7S)-12-methyl-12-azabicyclo[5.4.1]dodecane
CID 126565755
1-methyl-1-(oxan-3-yl)piperidin-1-ium iodide
CID 3049313
1,2-dimethyl-azacyclododecane
CID 70316000
1,2-dimethyl-azacyclotetradecane
CID 70834681
trimethyl-[2-(1-trimethylsilylpiperidin-1-ium-1-yl)pyrrolidin-1-yl]silane
CID 57284409
1,1-dimethylpiperidin-1-ium;1-methylpyrrolidine;tungsten
CID 158402178
1-methyl-1-(1-methylpyrrolidin-1-ium-2-yl)piperidin-1-ium
CID 173422491

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2,3,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium?
The IUPAC name of 1,4-dimethyl-2,3,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium (CID 70559144) is 1,4-dimethyl-2,3,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium.
What is the SMILES notation for 1,4-dimethyl-2,3,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium?
The canonical SMILES for 1,4-dimethyl-2,3,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium is CN1CC[N+]2(C)CCCCCC12.
What is the InChIKey of 1,4-dimethyl-2,3,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium?
The InChIKey is DORSVEQGVLMLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N2/c1-11-7-9-12(2)8-5-3-4-6-10(11)12/h10H,3-9H2,1-2H3/q+1.
What are the key properties of 1,4-dimethyl-2,3,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium?
1,4-dimethyl-2,3,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium has a molecular weight of 169.29 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2,3,5,6,7,8,9,9a-octahydroimidazo[1,2-a]azepin-4-ium is sourced from PubChem (CID 70559144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).