1-(1-azoniacyclohepta-1,3,5,7-tetraen-4-yl)-N,3-dimethylbut-2-en-1-imine

C12H15N2+ — CID 123527211

IUPAC1-(1-azoniacyclohepta-1,3,5,7-tetraen-4-yl)-N,3-dimethylbut-2-en-1-imine
SMILESC/N=C(\C=C(C)C)C1=CC=[N+]=CC=C1
InChIInChI=1S/C12H15N2/c1-10(2)9-12(13-3)11-5-4-7-14-8-6-11/h4-9H,1-3H3/q+1/b13-12+
InChIKeyMEDMKZLOBXCPRP-OUKQBFOZSA-N
MW187.27 g/mol
LogP1.73
Rot. Bonds2

About 1-(1-azoniacyclohepta-1,3,5,7-tetraen-4-yl)-N,3-dimethylbut-2-en-1-imine

1-(1-azoniacyclohepta-1,3,5,7-tetraen-4-yl)-N,3-dimethylbut-2-en-1-imine (PubChem CID 123527211) has the molecular formula C12H15N2+ and a molecular weight of 187.27 g/mol. Its IUPAC name is 1-(1-azoniacyclohepta-1,3,5,7-tetraen-4-yl)-N,3-dimethylbut-2-en-1-imine.

Molecular Properties

Compound Name1-(1-azoniacyclohepta-1,3,5,7-tetraen-4-yl)-N,3-dimethylbut-2-en-1-imine
PubChem CID123527211
Molecular FormulaC12H15N2+
Molecular Weight187.27 g/mol
Exact Mass187.12
IUPAC Name1-(1-azoniacyclohepta-1,3,5,7-tetraen-4-yl)-N,3-dimethylbut-2-en-1-imine
SMILESC/N=C(\C=C(C)C)C1=CC=[N+]=CC=C1
InChIInChI=1S/C12H15N2/c1-10(2)9-12(13-3)11-5-4-7-14-8-6-11/h4-9H,1-3H3/q+1/b13-12+
InChIKeyMEDMKZLOBXCPRP-OUKQBFOZSA-N
XLogP1.73
TPSA26.46 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azoniacyclohepta-1,3,5,7-tetraen-4-yl)-N,3-dimethylbut-2-en-1-imine?
The IUPAC name of 1-(1-azoniacyclohepta-1,3,5,7-tetraen-4-yl)-N,3-dimethylbut-2-en-1-imine (CID 123527211) is 1-(1-azoniacyclohepta-1,3,5,7-tetraen-4-yl)-N,3-dimethylbut-2-en-1-imine.
What is the SMILES notation for 1-(1-azoniacyclohepta-1,3,5,7-tetraen-4-yl)-N,3-dimethylbut-2-en-1-imine?
The canonical SMILES for 1-(1-azoniacyclohepta-1,3,5,7-tetraen-4-yl)-N,3-dimethylbut-2-en-1-imine is C/N=C(\C=C(C)C)C1=CC=[N+]=CC=C1.
What is the InChIKey of 1-(1-azoniacyclohepta-1,3,5,7-tetraen-4-yl)-N,3-dimethylbut-2-en-1-imine?
The InChIKey is MEDMKZLOBXCPRP-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H15N2/c1-10(2)9-12(13-3)11-5-4-7-14-8-6-11/h4-9H,1-3H3/q+1/b13-12+.
What are the key properties of 1-(1-azoniacyclohepta-1,3,5,7-tetraen-4-yl)-N,3-dimethylbut-2-en-1-imine?
1-(1-azoniacyclohepta-1,3,5,7-tetraen-4-yl)-N,3-dimethylbut-2-en-1-imine has a molecular weight of 187.27 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azoniacyclohepta-1,3,5,7-tetraen-4-yl)-N,3-dimethylbut-2-en-1-imine is sourced from PubChem (CID 123527211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).