1,5,5-trimethyl-1,3-diazepin-1-ium

C8H13N2+ — CID 145003298

IUPAC1,5,5-trimethyl-1,3-diazepin-1-ium
SMILESC[N+]1=CN=CC(C)(C)C=C1
InChIInChI=1S/C8H13N2/c1-8(2)4-5-10(3)7-9-6-8/h4-7H,1-3H3/q+1
InChIKeyKQBFIZZTIWXYMJ-UHFFFAOYSA-N
MW137.21 g/mol
LogP1.28
Rot. Bonds

About 1,5,5-trimethyl-1,3-diazepin-1-ium

1,5,5-trimethyl-1,3-diazepin-1-ium (PubChem CID 145003298) has the molecular formula C8H13N2+ and a molecular weight of 137.21 g/mol. Its IUPAC name is 1,5,5-trimethyl-1,3-diazepin-1-ium.

Molecular Properties

Compound Name1,5,5-trimethyl-1,3-diazepin-1-ium
PubChem CID145003298
Molecular FormulaC8H13N2+
Molecular Weight137.21 g/mol
Exact Mass137.11
IUPAC Name1,5,5-trimethyl-1,3-diazepin-1-ium
SMILESC[N+]1=CN=CC(C)(C)C=C1
InChIInChI=1S/C8H13N2/c1-8(2)4-5-10(3)7-9-6-8/h4-7H,1-3H3/q+1
InChIKeyKQBFIZZTIWXYMJ-UHFFFAOYSA-N
XLogP1.28
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 51.28
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

5-Ethyl-5-methyl-1,3-diazepine
CID 68363216
5,5-Dimethyl-1,3-diazepine
CID 89049693
1,5,5-Trimethyl-2-methylidene-1,3-diazepine
CID 91132846
2-Chloro-5,5-dimethyl-1,3-diazepine
CID 123165665
N-(2,2-dimethylbut-3-enylidene)-N'-methylmethanimidamide
CID 123342325
5,5-Dimethyl-1,3-diazepin-2-amine
CID 123556057
2,5,5-Trimethyl-1,3-diazepine
CID 123614796
N'-(3,3-dimethylbut-1-enyl)-N-methylidenemethanimidamide
CID 123751931
N'-[(Z)-3,3-dimethylbut-1-enyl]-N-methylidenemethanimidamide
CID 131981182
3,5,5-trimethyl-4H-1,3-diazepine
CID 141779936
2-Methoxy-5,5-dimethyl-1,3-diazepine
CID 141996189
5,5-Dimethyl-2-propan-2-yl-1,3-diazepine;ethane
CID 142544792

Frequently Asked Questions

What is the IUPAC name of 1,5,5-trimethyl-1,3-diazepin-1-ium?
The IUPAC name of 1,5,5-trimethyl-1,3-diazepin-1-ium (CID 145003298) is 1,5,5-trimethyl-1,3-diazepin-1-ium.
What is the SMILES notation for 1,5,5-trimethyl-1,3-diazepin-1-ium?
The canonical SMILES for 1,5,5-trimethyl-1,3-diazepin-1-ium is C[N+]1=CN=CC(C)(C)C=C1.
What is the InChIKey of 1,5,5-trimethyl-1,3-diazepin-1-ium?
The InChIKey is KQBFIZZTIWXYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2/c1-8(2)4-5-10(3)7-9-6-8/h4-7H,1-3H3/q+1.
What are the key properties of 1,5,5-trimethyl-1,3-diazepin-1-ium?
1,5,5-trimethyl-1,3-diazepin-1-ium has a molecular weight of 137.21 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 1,5,5-trimethyl-1,3-diazepin-1-ium is sourced from PubChem (CID 145003298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).