3-methylhexa-1,5-dien-3-yl(naphthalen-2-yl)diazene

C17H18N2 — CID 145441469

IUPAC3-methylhexa-1,5-dien-3-yl(naphthalen-2-yl)diazene
SMILESC=CCC(C)(C=C)/N=N/c1ccc2ccccc2c1
InChIInChI=1S/C17H18N2/c1-4-12-17(3,5-2)19-18-16-11-10-14-8-6-7-9-15(14)13-16/h4-11,13H,1-2,12H2,3H3/b19-18+
InChIKeyXVIGASKIOKHTMS-VHEBQXMUSA-N
MW250.34 g/mol
LogP5.44
Rot. Bonds5

About 3-methylhexa-1,5-dien-3-yl(naphthalen-2-yl)diazene

3-methylhexa-1,5-dien-3-yl(naphthalen-2-yl)diazene (PubChem CID 145441469) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-methylhexa-1,5-dien-3-yl(naphthalen-2-yl)diazene.

Molecular Properties

Compound Name3-methylhexa-1,5-dien-3-yl(naphthalen-2-yl)diazene
PubChem CID145441469
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name3-methylhexa-1,5-dien-3-yl(naphthalen-2-yl)diazene
SMILESC=CCC(C)(C=C)/N=N/c1ccc2ccccc2c1
InChIInChI=1S/C17H18N2/c1-4-12-17(3,5-2)19-18-16-11-10-14-8-6-7-9-15(14)13-16/h4-11,13H,1-2,12H2,3H3/b19-18+
InChIKeyXVIGASKIOKHTMS-VHEBQXMUSA-N
XLogP5.44
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.34
LogP ≤ 55.44
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylhexa-1,5-dien-3-yl(naphthalen-2-yl)diazene?
The IUPAC name of 3-methylhexa-1,5-dien-3-yl(naphthalen-2-yl)diazene (CID 145441469) is 3-methylhexa-1,5-dien-3-yl(naphthalen-2-yl)diazene.
What is the SMILES notation for 3-methylhexa-1,5-dien-3-yl(naphthalen-2-yl)diazene?
The canonical SMILES for 3-methylhexa-1,5-dien-3-yl(naphthalen-2-yl)diazene is C=CCC(C)(C=C)/N=N/c1ccc2ccccc2c1.
What is the InChIKey of 3-methylhexa-1,5-dien-3-yl(naphthalen-2-yl)diazene?
The InChIKey is XVIGASKIOKHTMS-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H18N2/c1-4-12-17(3,5-2)19-18-16-11-10-14-8-6-7-9-15(14)13-16/h4-11,13H,1-2,12H2,3H3/b19-18+.
What are the key properties of 3-methylhexa-1,5-dien-3-yl(naphthalen-2-yl)diazene?
3-methylhexa-1,5-dien-3-yl(naphthalen-2-yl)diazene has a molecular weight of 250.34 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexa-1,5-dien-3-yl(naphthalen-2-yl)diazene is sourced from PubChem (CID 145441469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).