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

C13H25N3+2 — CID 158060069

IUPACN-methylacetonitrilium;1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium
SMILESCC#[N+]C.C[N+]1=C2CCCCCN2CCC1
InChIInChI=1S/C10H19N2.C3H6N/c1-11-7-5-9-12-8-4-2-3-6-10(11)12;1-3-4-2/h2-9H2,1H3;1-2H3/q2*+1
InChIKeyROGGNKIVGKJOOI-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.28
Rot. Bonds

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

N-methylacetonitrilium;1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium (PubChem CID 158060069) has the molecular formula C13H25N3+2 and a molecular weight of 223.36 g/mol. Its IUPAC name is N-methylacetonitrilium;1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium.

Molecular Properties

Compound NameN-methylacetonitrilium;1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium
PubChem CID158060069
Molecular FormulaC13H25N3+2
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC NameN-methylacetonitrilium;1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium
SMILESCC#[N+]C.C[N+]1=C2CCCCCN2CCC1
InChIInChI=1S/C10H19N2.C3H6N/c1-11-7-5-9-12-8-4-2-3-6-10(11)12;1-3-4-2/h2-9H2,1H3;1-2H3/q2*+1
InChIKeyROGGNKIVGKJOOI-UHFFFAOYSA-N
XLogP2.28
TPSA10.61 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-methylacetonitrilium;1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-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-(113C)methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium
CID 11833318
ethanone;lanthanum;1-methyl-2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ium-9-ide
CID 164910088
ethane;2-piperidin-1-ylpyrimidin-5-amine
CID 166532022
6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-3-amine
CID 155420747
4-(azocan-1-yl)benzene-1,2-diamine
CID 106750210
2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-carboxylic acid
CID 11217808
4-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)morpholine;1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)piperidine;3-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-1,3-thiazolidine;4-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)thiomorpholine;4-(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-yl)morpholine;1,3-dimethyl-2-piperidin-1-yl-5,6-dihydro-4H-pyrimidin-1-ium;1,3-dimethyl-2-pyrrolidin-1-yl-4,5-dihydroimidazol-1-ium;1,3-dimethyl-2-pyrrolidin-1-yl-5,6-dihydro-4H-pyrimidin-1-ium
CID 158161698
1-methyl-2,3-dihydroazet-1-ium-4-amine
CID 167620825
1-(cyclohepten-1-yl)pyrrolidine
CID 586037
4-(azepan-1-yl)aniline;hydrochloride
CID 6603137
4-(azepan-1-yl)aniline;dihydrochloride
CID 16640674
3,3-dimethyl-4,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine
CID 22894542

Frequently Asked Questions

What is the IUPAC name of N-methylacetonitrilium;1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium?
The IUPAC name of N-methylacetonitrilium;1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium (CID 158060069) is N-methylacetonitrilium;1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium.
What is the SMILES notation for N-methylacetonitrilium;1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium?
The canonical SMILES for N-methylacetonitrilium;1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium is CC#[N+]C.C[N+]1=C2CCCCCN2CCC1.
What is the InChIKey of N-methylacetonitrilium;1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium?
The InChIKey is ROGGNKIVGKJOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2.C3H6N/c1-11-7-5-9-12-8-4-2-3-6-10(11)12;1-3-4-2/h2-9H2,1H3;1-2H3/q2*+1.
What are the key properties of N-methylacetonitrilium;1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium?
N-methylacetonitrilium;1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium has a molecular weight of 223.36 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylacetonitrilium;1-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-1-ium is sourced from PubChem (CID 158060069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).