(3-methylcyclohepta-1,3,6-trien-1-yl)-(6-propylcyclohepta-1,4,6-trien-1-yl)diazene

C18H22N2 — CID 123430879

IUPAC(3-methylcyclohepta-1,3,6-trien-1-yl)-(6-propylcyclohepta-1,4,6-trien-1-yl)diazene
SMILESCCCC1=CC(/N=N/C2=CC(C)=CCC=C2)=CCC=C1
InChIInChI=1S/C18H22N2/c1-3-8-16-10-5-7-12-18(14-16)20-19-17-11-6-4-9-15(2)13-17/h5-6,9-14H,3-4,7-8H2,1-2H3/b20-19+
InChIKeyWAQFTYHBUZPTRO-FMQUCBEESA-N
MW266.39 g/mol
LogP5.80
Rot. Bonds4

About (3-methylcyclohepta-1,3,6-trien-1-yl)-(6-propylcyclohepta-1,4,6-trien-1-yl)diazene

(3-methylcyclohepta-1,3,6-trien-1-yl)-(6-propylcyclohepta-1,4,6-trien-1-yl)diazene (PubChem CID 123430879) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is (3-methylcyclohepta-1,3,6-trien-1-yl)-(6-propylcyclohepta-1,4,6-trien-1-yl)diazene.

Molecular Properties

Compound Name(3-methylcyclohepta-1,3,6-trien-1-yl)-(6-propylcyclohepta-1,4,6-trien-1-yl)diazene
PubChem CID123430879
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name(3-methylcyclohepta-1,3,6-trien-1-yl)-(6-propylcyclohepta-1,4,6-trien-1-yl)diazene
SMILESCCCC1=CC(/N=N/C2=CC(C)=CCC=C2)=CCC=C1
InChIInChI=1S/C18H22N2/c1-3-8-16-10-5-7-12-18(14-16)20-19-17-11-6-4-9-15(2)13-17/h5-6,9-14H,3-4,7-8H2,1-2H3/b20-19+
InChIKeyWAQFTYHBUZPTRO-FMQUCBEESA-N
XLogP5.80
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.39
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohepta-1,3,6-trien-1-yl)-(6-propylcyclohepta-1,4,6-trien-1-yl)diazene?
The IUPAC name of (3-methylcyclohepta-1,3,6-trien-1-yl)-(6-propylcyclohepta-1,4,6-trien-1-yl)diazene (CID 123430879) is (3-methylcyclohepta-1,3,6-trien-1-yl)-(6-propylcyclohepta-1,4,6-trien-1-yl)diazene.
What is the SMILES notation for (3-methylcyclohepta-1,3,6-trien-1-yl)-(6-propylcyclohepta-1,4,6-trien-1-yl)diazene?
The canonical SMILES for (3-methylcyclohepta-1,3,6-trien-1-yl)-(6-propylcyclohepta-1,4,6-trien-1-yl)diazene is CCCC1=CC(/N=N/C2=CC(C)=CCC=C2)=CCC=C1.
What is the InChIKey of (3-methylcyclohepta-1,3,6-trien-1-yl)-(6-propylcyclohepta-1,4,6-trien-1-yl)diazene?
The InChIKey is WAQFTYHBUZPTRO-FMQUCBEESA-N. The full InChI is InChI=1S/C18H22N2/c1-3-8-16-10-5-7-12-18(14-16)20-19-17-11-6-4-9-15(2)13-17/h5-6,9-14H,3-4,7-8H2,1-2H3/b20-19+.
What are the key properties of (3-methylcyclohepta-1,3,6-trien-1-yl)-(6-propylcyclohepta-1,4,6-trien-1-yl)diazene?
(3-methylcyclohepta-1,3,6-trien-1-yl)-(6-propylcyclohepta-1,4,6-trien-1-yl)diazene has a molecular weight of 266.39 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohepta-1,3,6-trien-1-yl)-(6-propylcyclohepta-1,4,6-trien-1-yl)diazene is sourced from PubChem (CID 123430879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).