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

C22H39N3 — CID 19040187

IUPAC4-diazo-N,N-dioctylcyclohexa-1,5-dien-1-amine
SMILESCCCCCCCCN(CCCCCCCC)C1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C22H39N3/c1-3-5-7-9-11-13-19-25(20-14-12-10-8-6-4-2)22-17-15-21(24-23)16-18-22/h15,17-18H,3-14,16,19-20H2,1-2H3
InChIKeyHPIWQALQXMJUPD-UHFFFAOYSA-N
MW345.58 g/mol
LogP6.52
Rot. Bonds15

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

4-diazo-N,N-dioctylcyclohexa-1,5-dien-1-amine (PubChem CID 19040187) has the molecular formula C22H39N3 and a molecular weight of 345.58 g/mol. Its IUPAC name is 4-diazo-N,N-dioctylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-diazo-N,N-dioctylcyclohexa-1,5-dien-1-amine
PubChem CID19040187
Molecular FormulaC22H39N3
Molecular Weight345.58 g/mol
Exact Mass345.31
IUPAC Name4-diazo-N,N-dioctylcyclohexa-1,5-dien-1-amine
SMILESCCCCCCCCN(CCCCCCCC)C1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C22H39N3/c1-3-5-7-9-11-13-19-25(20-14-12-10-8-6-4-2)22-17-15-21(24-23)16-18-22/h15,17-18H,3-14,16,19-20H2,1-2H3
InChIKeyHPIWQALQXMJUPD-UHFFFAOYSA-N
XLogP6.52
TPSA39.64 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.58
LogP ≤ 56.52
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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Related Compounds

6-diazo-N,N-dipropylcyclohexa-1,3-dien-1-amine
CID 17766223
4-diazo-N,N-dipropylcyclohexa-1,5-dien-1-amine
CID 19014007
4-diazo-N,N-dipentylcyclohexa-1,5-dien-1-amine
CID 20574591
N-cyclohexyl-4-diazo-N-methylcyclohexa-1,5-dien-1-amine
CID 53776669
N,N-dibutyl-4-diazocyclohexa-1,5-dien-1-amine
CID 54337352
ethane;(5Z)-2-ethenyl-6-ethenylimino-5-ethylidene-N,N-dimethyl-4-methylidene-3-prop-2-enyliminocyclohexen-1-amine;2-methylbuta-1,3-diene
CID 143718928
4-diazo-N,N-dihexylcyclohexa-1,5-dien-1-amine
CID 154088324
4-diazo-N,N-bis(3-methylbutyl)cyclohexa-1,5-dien-1-amine
CID 154148879
4-diazo-N-ethyl-N-propylcyclohexa-1,5-dien-1-amine
CID 159562817
N-(benzotriazol-4-ylidenemethyl)-N-octyloctan-1-amine
CID 168864391
[3-(Diethylamino)-6-[[4-(diethylamino)benzene-6-id-1-yl]-hexylazaniumylidene]cyclohexa-2,4-dien-1-ylidene]osmium
CID 169187703
N-ethenyl-1-pentadecan-8-yl-2-prop-2-enylidenepiperidin-3-imine
CID 174032539

Frequently Asked Questions

What is the IUPAC name of 4-diazo-N,N-dioctylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-diazo-N,N-dioctylcyclohexa-1,5-dien-1-amine (CID 19040187) is 4-diazo-N,N-dioctylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-diazo-N,N-dioctylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-diazo-N,N-dioctylcyclohexa-1,5-dien-1-amine is CCCCCCCCN(CCCCCCCC)C1=CCC(=[N+]=[N-])C=C1.
What is the InChIKey of 4-diazo-N,N-dioctylcyclohexa-1,5-dien-1-amine?
The InChIKey is HPIWQALQXMJUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3/c1-3-5-7-9-11-13-19-25(20-14-12-10-8-6-4-2)22-17-15-21(24-23)16-18-22/h15,17-18H,3-14,16,19-20H2,1-2H3.
What are the key properties of 4-diazo-N,N-dioctylcyclohexa-1,5-dien-1-amine?
4-diazo-N,N-dioctylcyclohexa-1,5-dien-1-amine has a molecular weight of 345.58 g/mol, XLogP of 6.52, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazo-N,N-dioctylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 19040187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).