1,3,4,5,6,7-hexamethyl-1,3-diazepin-1-ium

C11H19N2+ — CID 102245435

IUPAC1,3,4,5,6,7-hexamethyl-1,3-diazepin-1-ium
SMILESCC1=C(C)N(C)C=[N+](C)C(C)=C1C
InChIInChI=1S/C11H19N2/c1-8-9(2)11(4)13(6)7-12(5)10(8)3/h7H,1-6H3/q+1
InChIKeyLJGYHTICKHWLNT-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.19
Rot. Bonds

About 1,3,4,5,6,7-hexamethyl-1,3-diazepin-1-ium

1,3,4,5,6,7-hexamethyl-1,3-diazepin-1-ium (PubChem CID 102245435) has the molecular formula C11H19N2+ and a molecular weight of 179.29 g/mol. Its IUPAC name is 1,3,4,5,6,7-hexamethyl-1,3-diazepin-1-ium.

Molecular Properties

Compound Name1,3,4,5,6,7-hexamethyl-1,3-diazepin-1-ium
PubChem CID102245435
Molecular FormulaC11H19N2+
Molecular Weight179.29 g/mol
Exact Mass179.15
IUPAC Name1,3,4,5,6,7-hexamethyl-1,3-diazepin-1-ium
SMILESCC1=C(C)N(C)C=[N+](C)C(C)=C1C
InChIInChI=1S/C11H19N2/c1-8-9(2)11(4)13(6)7-12(5)10(8)3/h7H,1-6H3/q+1
InChIKeyLJGYHTICKHWLNT-UHFFFAOYSA-N
XLogP2.19
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.19
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

N,N-dimethyl-N'-[(E)-3-methylpent-2-en-2-yl]methanimidamide
CID 118351973
N,N-dimethyl-N'-(3-methylpent-2-en-2-yl)methanimidamide
CID 123235169
N,N'-dimethyl-N-(4-methylhex-3-en-3-yl)methanimidamide
CID 123816291
(6Z)-1,4,5-trimethyl-6-propylidenepyrimidine
CID 159760374

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6,7-hexamethyl-1,3-diazepin-1-ium?
The IUPAC name of 1,3,4,5,6,7-hexamethyl-1,3-diazepin-1-ium (CID 102245435) is 1,3,4,5,6,7-hexamethyl-1,3-diazepin-1-ium.
What is the SMILES notation for 1,3,4,5,6,7-hexamethyl-1,3-diazepin-1-ium?
The canonical SMILES for 1,3,4,5,6,7-hexamethyl-1,3-diazepin-1-ium is CC1=C(C)N(C)C=[N+](C)C(C)=C1C.
What is the InChIKey of 1,3,4,5,6,7-hexamethyl-1,3-diazepin-1-ium?
The InChIKey is LJGYHTICKHWLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2/c1-8-9(2)11(4)13(6)7-12(5)10(8)3/h7H,1-6H3/q+1.
What are the key properties of 1,3,4,5,6,7-hexamethyl-1,3-diazepin-1-ium?
1,3,4,5,6,7-hexamethyl-1,3-diazepin-1-ium has a molecular weight of 179.29 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,6,7-hexamethyl-1,3-diazepin-1-ium is sourced from PubChem (CID 102245435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).