4-diazo-N,N-dipentylcyclohexa-1,5-dien-1-amine

C16H27N3 — CID 20574591

IUPAC4-diazo-N,N-dipentylcyclohexa-1,5-dien-1-amine
SMILESCCCCCN(CCCCC)C1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C16H27N3/c1-3-5-7-13-19(14-8-6-4-2)16-11-9-15(18-17)10-12-16/h9,11-12H,3-8,10,13-14H2,1-2H3
InChIKeyQITWIAMLHGIGLI-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.18
Rot. Bonds9

About 4-diazo-N,N-dipentylcyclohexa-1,5-dien-1-amine

4-diazo-N,N-dipentylcyclohexa-1,5-dien-1-amine (PubChem CID 20574591) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 4-diazo-N,N-dipentylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-diazo-N,N-dipentylcyclohexa-1,5-dien-1-amine
PubChem CID20574591
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name4-diazo-N,N-dipentylcyclohexa-1,5-dien-1-amine
SMILESCCCCCN(CCCCC)C1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C16H27N3/c1-3-5-7-13-19(14-8-6-4-2)16-11-9-15(18-17)10-12-16/h9,11-12H,3-8,10,13-14H2,1-2H3
InChIKeyQITWIAMLHGIGLI-UHFFFAOYSA-N
XLogP4.18
TPSA39.64 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 4-diazo-N,N-dipentylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-diazo-N,N-dipentylcyclohexa-1,5-dien-1-amine (CID 20574591) is 4-diazo-N,N-dipentylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-diazo-N,N-dipentylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-diazo-N,N-dipentylcyclohexa-1,5-dien-1-amine is CCCCCN(CCCCC)C1=CCC(=[N+]=[N-])C=C1.
What is the InChIKey of 4-diazo-N,N-dipentylcyclohexa-1,5-dien-1-amine?
The InChIKey is QITWIAMLHGIGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-3-5-7-13-19(14-8-6-4-2)16-11-9-15(18-17)10-12-16/h9,11-12H,3-8,10,13-14H2,1-2H3.
What are the key properties of 4-diazo-N,N-dipentylcyclohexa-1,5-dien-1-amine?
4-diazo-N,N-dipentylcyclohexa-1,5-dien-1-amine has a molecular weight of 261.41 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazo-N,N-dipentylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 20574591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).