1-methyl-6-propan-2-yl-4-aza-1-azoniacyclohepta-1,2,4,6-tetraene

C9H13N2+ — CID 174195990

IUPAC1-methyl-6-propan-2-yl-4-aza-1-azoniacyclohepta-1,2,4,6-tetraene
SMILESCC(C)C1=C[N+](C)=C=CN=C1
InChIInChI=1S/C9H13N2/c1-8(2)9-6-10-4-5-11(3)7-9/h4,6-8H,1-3H3/q+1
InChIKeySFRBQBXXSPCSQA-UHFFFAOYSA-N
MW149.22 g/mol
LogP1.44
Rot. Bonds1

About 1-methyl-6-propan-2-yl-4-aza-1-azoniacyclohepta-1,2,4,6-tetraene

1-methyl-6-propan-2-yl-4-aza-1-azoniacyclohepta-1,2,4,6-tetraene (PubChem CID 174195990) has the molecular formula C9H13N2+ and a molecular weight of 149.22 g/mol. Its IUPAC name is 1-methyl-6-propan-2-yl-4-aza-1-azoniacyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name1-methyl-6-propan-2-yl-4-aza-1-azoniacyclohepta-1,2,4,6-tetraene
PubChem CID174195990
Molecular FormulaC9H13N2+
Molecular Weight149.22 g/mol
Exact Mass149.11
IUPAC Name1-methyl-6-propan-2-yl-4-aza-1-azoniacyclohepta-1,2,4,6-tetraene
SMILESCC(C)C1=C[N+](C)=C=CN=C1
InChIInChI=1S/C9H13N2/c1-8(2)9-6-10-4-5-11(3)7-9/h4,6-8H,1-3H3/q+1
InChIKeySFRBQBXXSPCSQA-UHFFFAOYSA-N
XLogP1.44
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-propan-2-yl-4-aza-1-azoniacyclohepta-1,2,4,6-tetraene?
The IUPAC name of 1-methyl-6-propan-2-yl-4-aza-1-azoniacyclohepta-1,2,4,6-tetraene (CID 174195990) is 1-methyl-6-propan-2-yl-4-aza-1-azoniacyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 1-methyl-6-propan-2-yl-4-aza-1-azoniacyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 1-methyl-6-propan-2-yl-4-aza-1-azoniacyclohepta-1,2,4,6-tetraene is CC(C)C1=C[N+](C)=C=CN=C1.
What is the InChIKey of 1-methyl-6-propan-2-yl-4-aza-1-azoniacyclohepta-1,2,4,6-tetraene?
The InChIKey is SFRBQBXXSPCSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N2/c1-8(2)9-6-10-4-5-11(3)7-9/h4,6-8H,1-3H3/q+1.
What are the key properties of 1-methyl-6-propan-2-yl-4-aza-1-azoniacyclohepta-1,2,4,6-tetraene?
1-methyl-6-propan-2-yl-4-aza-1-azoniacyclohepta-1,2,4,6-tetraene has a molecular weight of 149.22 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-propan-2-yl-4-aza-1-azoniacyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 174195990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).