bis[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-dimethylazanium

C24H32N+ — CID 171488535

IUPACbis[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-dimethylazanium
SMILESC=CC1(C)C=CC=C(C[N+](C)(C)CC2=CC=CC(C)(C=C)C=C2)C=C1
InChIInChI=1S/C24H32N/c1-7-23(3)15-9-11-21(13-17-23)19-25(5,6)20-22-12-10-16-24(4,8-2)18-14-22/h7-18H,1-2,19-20H2,3-6H3/q+1
InChIKeyWNQQJTBWHVIXID-UHFFFAOYSA-N
MW334.53 g/mol
LogP5.55
Rot. Bonds6

About bis[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-dimethylazanium

bis[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-dimethylazanium (PubChem CID 171488535) has the molecular formula C24H32N+ and a molecular weight of 334.53 g/mol. Its IUPAC name is bis[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-dimethylazanium.

Molecular Properties

Compound Namebis[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-dimethylazanium
PubChem CID171488535
Molecular FormulaC24H32N+
Molecular Weight334.53 g/mol
Exact Mass334.25
IUPAC Namebis[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-dimethylazanium
SMILESC=CC1(C)C=CC=C(C[N+](C)(C)CC2=CC=CC(C)(C=C)C=C2)C=C1
InChIInChI=1S/C24H32N/c1-7-23(3)15-9-11-21(13-17-23)19-25(5,6)20-22-12-10-16-24(4,8-2)18-14-22/h7-18H,1-2,19-20H2,3-6H3/q+1
InChIKeyWNQQJTBWHVIXID-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.53
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-dimethylazanium?
The IUPAC name of bis[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-dimethylazanium (CID 171488535) is bis[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-dimethylazanium.
What is the SMILES notation for bis[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-dimethylazanium?
The canonical SMILES for bis[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-dimethylazanium is C=CC1(C)C=CC=C(C[N+](C)(C)CC2=CC=CC(C)(C=C)C=C2)C=C1.
What is the InChIKey of bis[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-dimethylazanium?
The InChIKey is WNQQJTBWHVIXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N/c1-7-23(3)15-9-11-21(13-17-23)19-25(5,6)20-22-12-10-16-24(4,8-2)18-14-22/h7-18H,1-2,19-20H2,3-6H3/q+1.
What are the key properties of bis[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-dimethylazanium?
bis[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-dimethylazanium has a molecular weight of 334.53 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-dimethylazanium is sourced from PubChem (CID 171488535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).