1,6-dimethyl-2,3,4,5-tetrahydro-1,6-benzodiazocine-1,6-diium

C12H18N2+2 — CID 123257336

IUPAC1,6-dimethyl-2,3,4,5-tetrahydro-1,6-benzodiazocine-1,6-diium
SMILESC/[N+]1=c2\cccc\c2=[N+](/C)CCCC1
InChIInChI=1S/C12H18N2/c1-13-9-5-6-10-14(2)12-8-4-3-7-11(12)13/h3-4,7-8H,5-6,9-10H2,1-2H3/q+2/b13-11-,14-12-
InChIKeyWJGWIXDBSNDHJG-XSYHWHKQSA-N
MW190.29 g/mol
LogP-0.28
Rot. Bonds

About 1,6-dimethyl-2,3,4,5-tetrahydro-1,6-benzodiazocine-1,6-diium

1,6-dimethyl-2,3,4,5-tetrahydro-1,6-benzodiazocine-1,6-diium (PubChem CID 123257336) has the molecular formula C12H18N2+2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 1,6-dimethyl-2,3,4,5-tetrahydro-1,6-benzodiazocine-1,6-diium.

Molecular Properties

Compound Name1,6-dimethyl-2,3,4,5-tetrahydro-1,6-benzodiazocine-1,6-diium
PubChem CID123257336
Molecular FormulaC12H18N2+2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name1,6-dimethyl-2,3,4,5-tetrahydro-1,6-benzodiazocine-1,6-diium
SMILESC/[N+]1=c2\cccc\c2=[N+](/C)CCCC1
InChIInChI=1S/C12H18N2/c1-13-9-5-6-10-14(2)12-8-4-3-7-11(12)13/h3-4,7-8H,5-6,9-10H2,1-2H3/q+2/b13-11-,14-12-
InChIKeyWJGWIXDBSNDHJG-XSYHWHKQSA-N
XLogP-0.28
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane
CID 53727885
N-butyl-1-methyl-2,6-dihydropyridin-3-imine
CID 57045078
1-butyl-3-ethyl-2H-benzimidazole-1,3-diium
CID 57972525
2-ethyl-1-methyl-2H-benzimidazol-1-ium
CID 90908036
2-ethyl-1-methyl-3,9-dihydro-2H-cyclohepta[b]pyrazin-1-ium
CID 91803313
2-N-ethyl-1-N-methylcyclohexa-3,5-diene-1,2-diimine
CID 122525288
(3Z,6Z,8Z,11Z)-2-N-ethyl-1-N-methylcyclododeca-3,6,8,11-tetraene-1,2-diimine
CID 123206998
5,6-Dimethyl-1,4-bis(prop-1-enyl)-2,3-dihydropyridin-1-ium
CID 123238844
(4-Chloro-6-methyliminocyclohexa-2,4-dien-1-ylidene)-ethyl-methylazanium
CID 123432956
N-[(4Z,6E)-octa-4,6-dienyl]cyclohexa-2,4-dien-1-imine
CID 132196674
Methyl-(6-methyliminocyclohexa-2,4-dien-1-yl)azanide
CID 141772943
2-(2,3-dihydropyridin-6-yl)-N,N-dimethylethanamine
CID 141943598

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-2,3,4,5-tetrahydro-1,6-benzodiazocine-1,6-diium?
The IUPAC name of 1,6-dimethyl-2,3,4,5-tetrahydro-1,6-benzodiazocine-1,6-diium (CID 123257336) is 1,6-dimethyl-2,3,4,5-tetrahydro-1,6-benzodiazocine-1,6-diium.
What is the SMILES notation for 1,6-dimethyl-2,3,4,5-tetrahydro-1,6-benzodiazocine-1,6-diium?
The canonical SMILES for 1,6-dimethyl-2,3,4,5-tetrahydro-1,6-benzodiazocine-1,6-diium is C/[N+]1=c2\cccc\c2=[N+](/C)CCCC1.
What is the InChIKey of 1,6-dimethyl-2,3,4,5-tetrahydro-1,6-benzodiazocine-1,6-diium?
The InChIKey is WJGWIXDBSNDHJG-XSYHWHKQSA-N. The full InChI is InChI=1S/C12H18N2/c1-13-9-5-6-10-14(2)12-8-4-3-7-11(12)13/h3-4,7-8H,5-6,9-10H2,1-2H3/q+2/b13-11-,14-12-.
What are the key properties of 1,6-dimethyl-2,3,4,5-tetrahydro-1,6-benzodiazocine-1,6-diium?
1,6-dimethyl-2,3,4,5-tetrahydro-1,6-benzodiazocine-1,6-diium has a molecular weight of 190.29 g/mol, XLogP of -0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-2,3,4,5-tetrahydro-1,6-benzodiazocine-1,6-diium is sourced from PubChem (CID 123257336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).