1,7-dimethyl-3,4,5,5a,6,8-hexahydropyrido[4,3-e][1,4]diazepin-1-ium

C10H18N3+ — CID 123705077

IUPAC1,7-dimethyl-3,4,5,5a,6,8-hexahydropyrido[4,3-e][1,4]diazepin-1-ium
SMILESCN1CC=C2C(CNCC=[N+]2C)C1
InChIInChI=1S/C10H18N3/c1-12-5-3-10-9(8-12)7-11-4-6-13(10)2/h3,6,9,11H,4-5,7-8H2,1-2H3/q+1
InChIKeyCONKFXAJXQDECS-UHFFFAOYSA-N
MW180.28 g/mol
LogP-0.25
Rot. Bonds

About 1,7-dimethyl-3,4,5,5a,6,8-hexahydropyrido[4,3-e][1,4]diazepin-1-ium

1,7-dimethyl-3,4,5,5a,6,8-hexahydropyrido[4,3-e][1,4]diazepin-1-ium (PubChem CID 123705077) has the molecular formula C10H18N3+ and a molecular weight of 180.28 g/mol. Its IUPAC name is 1,7-dimethyl-3,4,5,5a,6,8-hexahydropyrido[4,3-e][1,4]diazepin-1-ium.

Molecular Properties

Compound Name1,7-dimethyl-3,4,5,5a,6,8-hexahydropyrido[4,3-e][1,4]diazepin-1-ium
PubChem CID123705077
Molecular FormulaC10H18N3+
Molecular Weight180.28 g/mol
Exact Mass180.15
IUPAC Name1,7-dimethyl-3,4,5,5a,6,8-hexahydropyrido[4,3-e][1,4]diazepin-1-ium
SMILESCN1CC=C2C(CNCC=[N+]2C)C1
InChIInChI=1S/C10H18N3/c1-12-5-3-10-9(8-12)7-11-4-6-13(10)2/h3,6,9,11H,4-5,7-8H2,1-2H3/q+1
InChIKeyCONKFXAJXQDECS-UHFFFAOYSA-N
XLogP-0.25
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,7-dimethyl-3,4,5,5a,6,8-hexahydropyrido[4,3-e][1,4]diazepin-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

2-methyl-N-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-imine
CID 58229508
N-methyl-2-(3-methyl-3,4-dihydropyridin-6-yl)ethanamine
CID 91433495
3-methyl-6,7,8,9-tetrahydro-3H-pyrido[4,3-b]azepine
CID 123521363
(3Z)-N-ethyl-2-methylidene-3-[(2Z)-penta-2,4-dienylidene]pyridin-4-amine
CID 138601574
4-N-[2-(dimethylamino)ethyl]-3-methyl-2H-pyridine-3,4-diamine
CID 140591036
N-ethyl-2,3-dihydropyridin-4-amine
CID 142940470
3-methyl-N-propyl-2,3-dihydropyridin-4-amine
CID 143106734
N-propyl-2,3-dihydropyridin-4-amine
CID 143106736
N,1-dimethyl-5-(prop-2-enylideneamino)-3,6-dihydro-2H-pyridin-4-amine
CID 144594832
N'-(2,3-dihydropyridin-4-yl)-N,N'-dimethylethane-1,2-diamine
CID 145601383
(Z)-2-[(6-methyl-2,3,6,7-tetrahydro-1H-azepin-4-yl)iminomethyl]but-1-en-1-amine
CID 153622801
(Z)-3-methyl-2-(1,2,3,6-tetrahydropyridin-4-yliminomethyl)but-1-en-1-amine
CID 153623286

Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-3,4,5,5a,6,8-hexahydropyrido[4,3-e][1,4]diazepin-1-ium?
The IUPAC name of 1,7-dimethyl-3,4,5,5a,6,8-hexahydropyrido[4,3-e][1,4]diazepin-1-ium (CID 123705077) is 1,7-dimethyl-3,4,5,5a,6,8-hexahydropyrido[4,3-e][1,4]diazepin-1-ium.
What is the SMILES notation for 1,7-dimethyl-3,4,5,5a,6,8-hexahydropyrido[4,3-e][1,4]diazepin-1-ium?
The canonical SMILES for 1,7-dimethyl-3,4,5,5a,6,8-hexahydropyrido[4,3-e][1,4]diazepin-1-ium is CN1CC=C2C(CNCC=[N+]2C)C1.
What is the InChIKey of 1,7-dimethyl-3,4,5,5a,6,8-hexahydropyrido[4,3-e][1,4]diazepin-1-ium?
The InChIKey is CONKFXAJXQDECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N3/c1-12-5-3-10-9(8-12)7-11-4-6-13(10)2/h3,6,9,11H,4-5,7-8H2,1-2H3/q+1.
What are the key properties of 1,7-dimethyl-3,4,5,5a,6,8-hexahydropyrido[4,3-e][1,4]diazepin-1-ium?
1,7-dimethyl-3,4,5,5a,6,8-hexahydropyrido[4,3-e][1,4]diazepin-1-ium has a molecular weight of 180.28 g/mol, XLogP of -0.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-3,4,5,5a,6,8-hexahydropyrido[4,3-e][1,4]diazepin-1-ium is sourced from PubChem (CID 123705077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).