4-diazo-N,N-dipropylcyclohexa-1,5-dien-1-amine;hydrochloride

C12H20ClN3 — CID 88799573

IUPAC4-diazo-N,N-dipropylcyclohexa-1,5-dien-1-amine;hydrochloride
SMILESCCCN(CCC)C1=CCC(=[N+]=[N-])C=C1.Cl
InChIInChI=1S/C12H19N3.ClH/c1-3-9-15(10-4-2)12-7-5-11(14-13)6-8-12;/h5,7-8H,3-4,6,9-10H2,1-2H3;1H
InChIKeyVHQKLOSRAVZIRX-UHFFFAOYSA-N
MW241.77 g/mol
LogP3.04
Rot. Bonds5

About 4-diazo-N,N-dipropylcyclohexa-1,5-dien-1-amine;hydrochloride

4-diazo-N,N-dipropylcyclohexa-1,5-dien-1-amine;hydrochloride (PubChem CID 88799573) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is 4-diazo-N,N-dipropylcyclohexa-1,5-dien-1-amine;hydrochloride.

Molecular Properties

Compound Name4-diazo-N,N-dipropylcyclohexa-1,5-dien-1-amine;hydrochloride
PubChem CID88799573
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC Name4-diazo-N,N-dipropylcyclohexa-1,5-dien-1-amine;hydrochloride
SMILESCCCN(CCC)C1=CCC(=[N+]=[N-])C=C1.Cl
InChIInChI=1S/C12H19N3.ClH/c1-3-9-15(10-4-2)12-7-5-11(14-13)6-8-12;/h5,7-8H,3-4,6,9-10H2,1-2H3;1H
InChIKeyVHQKLOSRAVZIRX-UHFFFAOYSA-N
XLogP3.04
TPSA39.64 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-dipropylcyclohexa-1,5-dien-1-amine;hydrochloride?
The IUPAC name of 4-diazo-N,N-dipropylcyclohexa-1,5-dien-1-amine;hydrochloride (CID 88799573) is 4-diazo-N,N-dipropylcyclohexa-1,5-dien-1-amine;hydrochloride.
What is the SMILES notation for 4-diazo-N,N-dipropylcyclohexa-1,5-dien-1-amine;hydrochloride?
The canonical SMILES for 4-diazo-N,N-dipropylcyclohexa-1,5-dien-1-amine;hydrochloride is CCCN(CCC)C1=CCC(=[N+]=[N-])C=C1.Cl.
What is the InChIKey of 4-diazo-N,N-dipropylcyclohexa-1,5-dien-1-amine;hydrochloride?
The InChIKey is VHQKLOSRAVZIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3.ClH/c1-3-9-15(10-4-2)12-7-5-11(14-13)6-8-12;/h5,7-8H,3-4,6,9-10H2,1-2H3;1H.
What are the key properties of 4-diazo-N,N-dipropylcyclohexa-1,5-dien-1-amine;hydrochloride?
4-diazo-N,N-dipropylcyclohexa-1,5-dien-1-amine;hydrochloride has a molecular weight of 241.77 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazo-N,N-dipropylcyclohexa-1,5-dien-1-amine;hydrochloride is sourced from PubChem (CID 88799573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).