4,12-dimethyl-8-phenyl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C18H17N2+ — CID 158668468

IUPAC4,12-dimethyl-8-phenyl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=[N+]2Cn3c(C)ccc3C(c3ccccc3)=C2C=C1
InChIInChI=1S/C18H17N2/c1-13-8-10-16-18(15-6-4-3-5-7-15)17-11-9-14(2)20(17)12-19(13)16/h3-11H,12H2,1-2H3/q+1
InChIKeyMLLGDKXPXJAMOO-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.57
Rot. Bonds1

About 4,12-dimethyl-8-phenyl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

4,12-dimethyl-8-phenyl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 158668468) has the molecular formula C18H17N2+ and a molecular weight of 261.35 g/mol. Its IUPAC name is 4,12-dimethyl-8-phenyl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name4,12-dimethyl-8-phenyl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID158668468
Molecular FormulaC18H17N2+
Molecular Weight261.35 g/mol
Exact Mass261.14
IUPAC Name4,12-dimethyl-8-phenyl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=[N+]2Cn3c(C)ccc3C(c3ccccc3)=C2C=C1
InChIInChI=1S/C18H17N2/c1-13-8-10-16-18(15-6-4-3-5-7-15)17-11-9-14(2)20(17)12-19(13)16/h3-11H,12H2,1-2H3/q+1
InChIKeyMLLGDKXPXJAMOO-UHFFFAOYSA-N
XLogP3.57
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.57
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 4,12-dimethyl-8-phenyl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 4,12-dimethyl-8-phenyl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 158668468) is 4,12-dimethyl-8-phenyl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 4,12-dimethyl-8-phenyl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 4,12-dimethyl-8-phenyl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC1=[N+]2Cn3c(C)ccc3C(c3ccccc3)=C2C=C1.
What is the InChIKey of 4,12-dimethyl-8-phenyl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is MLLGDKXPXJAMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2/c1-13-8-10-16-18(15-6-4-3-5-7-15)17-11-9-14(2)20(17)12-19(13)16/h3-11H,12H2,1-2H3/q+1.
What are the key properties of 4,12-dimethyl-8-phenyl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
4,12-dimethyl-8-phenyl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 261.35 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dimethyl-8-phenyl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 158668468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).