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

C18H31N3 — CID 154088324

IUPAC4-diazo-N,N-dihexylcyclohexa-1,5-dien-1-amine
SMILESCCCCCCN(CCCCCC)C1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C18H31N3/c1-3-5-7-9-15-21(16-10-8-6-4-2)18-13-11-17(20-19)12-14-18/h11,13-14H,3-10,12,15-16H2,1-2H3
InChIKeyHXXFHGQTUYFAND-UHFFFAOYSA-N
MW289.47 g/mol
LogP4.96
Rot. Bonds11

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

4-diazo-N,N-dihexylcyclohexa-1,5-dien-1-amine (PubChem CID 154088324) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 4-diazo-N,N-dihexylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-diazo-N,N-dihexylcyclohexa-1,5-dien-1-amine
PubChem CID154088324
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name4-diazo-N,N-dihexylcyclohexa-1,5-dien-1-amine
SMILESCCCCCCN(CCCCCC)C1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C18H31N3/c1-3-5-7-9-15-21(16-10-8-6-4-2)18-13-11-17(20-19)12-14-18/h11,13-14H,3-10,12,15-16H2,1-2H3
InChIKeyHXXFHGQTUYFAND-UHFFFAOYSA-N
XLogP4.96
TPSA39.64 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 54.96
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-dihexylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-diazo-N,N-dihexylcyclohexa-1,5-dien-1-amine (CID 154088324) is 4-diazo-N,N-dihexylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-diazo-N,N-dihexylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-diazo-N,N-dihexylcyclohexa-1,5-dien-1-amine is CCCCCCN(CCCCCC)C1=CCC(=[N+]=[N-])C=C1.
What is the InChIKey of 4-diazo-N,N-dihexylcyclohexa-1,5-dien-1-amine?
The InChIKey is HXXFHGQTUYFAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-3-5-7-9-15-21(16-10-8-6-4-2)18-13-11-17(20-19)12-14-18/h11,13-14H,3-10,12,15-16H2,1-2H3.
What are the key properties of 4-diazo-N,N-dihexylcyclohexa-1,5-dien-1-amine?
4-diazo-N,N-dihexylcyclohexa-1,5-dien-1-amine has a molecular weight of 289.47 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazo-N,N-dihexylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 154088324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).