1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium

C10H19N2+ — CID 12713375

IUPAC1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium
SMILESC[N+]1=C2CCCCCN2CCC1
InChIInChI=1S/C10H19N2/c1-11-7-5-9-12-8-4-2-3-6-10(11)12/h2-9H2,1H3/q+1
InChIKeyIAQOOFYFMNHDAK-UHFFFAOYSA-N
MW167.28 g/mol
LogP1.31
Rot. Bonds

About 1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium

1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium (PubChem CID 12713375) has the molecular formula C10H19N2+ and a molecular weight of 167.28 g/mol. Its IUPAC name is 1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium.

Molecular Properties

Compound Name1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium
PubChem CID12713375
Molecular FormulaC10H19N2+
Molecular Weight167.28 g/mol
Exact Mass167.15
IUPAC Name1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium
SMILESC[N+]1=C2CCCCCN2CCC1
InChIInChI=1S/C10H19N2/c1-11-7-5-9-12-8-4-2-3-6-10(11)12/h2-9H2,1H3/q+1
InChIKeyIAQOOFYFMNHDAK-UHFFFAOYSA-N
XLogP1.31
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,8-Diazabicyclo(5.4.0)undec-7-ene
CID 81184
6-(Dibutylamino)-1,8-diazabicyclo[5.4.0]undec-7-ene
CID 3945075
1,8-Diazabicyclo[5.4.0]-7-undecene Hydrogen Tribromide
CID 56593867
3',4,4',5,5',6,6',7-octahydro-1(3H),7'-bi-2H-azepine
CID 238102
N,N-dimethyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 12345484
6-Methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 13775860
2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepin-6-amine
CID 23513305
1,8-Diazabicyclo [5.4.0]undec-7-enium chloride
CID 67667269
10-Ethyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 89941142
1-Ethyl-1,8-diazabicyclo [5.4.0]undec-7-enium chloride
CID 132275718
10-Propyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 134839480
1-Octyl-1,8-diazabicyclo(5,4,0)undec-7-enium bromide
CID 141365284

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium?
The IUPAC name of 1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium (CID 12713375) is 1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium.
What is the SMILES notation for 1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium?
The canonical SMILES for 1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium is C[N+]1=C2CCCCCN2CCC1.
What is the InChIKey of 1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium?
The InChIKey is IAQOOFYFMNHDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2/c1-11-7-5-9-12-8-4-2-3-6-10(11)12/h2-9H2,1H3/q+1.
What are the key properties of 1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium?
1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium has a molecular weight of 167.28 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium is sourced from PubChem (CID 12713375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).