3,6-dibutoxy-N,N-dibutyl-4-diazocyclohexa-1,5-dien-1-amine

C22H39N3O2 — CID 54203518

IUPAC3,6-dibutoxy-N,N-dibutyl-4-diazocyclohexa-1,5-dien-1-amine
SMILESCCCCOC1=CC(=[N+]=[N-])C(OCCCC)C=C1N(CCCC)CCCC
InChIInChI=1S/C22H39N3O2/c1-5-9-13-25(14-10-6-2)20-18-21(26-15-11-7-3)19(24-23)17-22(20)27-16-12-8-4/h17-18,21H,5-16H2,1-4H3
InChIKeyPQWWFGDVFNLGPJ-UHFFFAOYSA-N
MW377.57 g/mol
LogP5.34
Rot. Bonds15

About 3,6-dibutoxy-N,N-dibutyl-4-diazocyclohexa-1,5-dien-1-amine

3,6-dibutoxy-N,N-dibutyl-4-diazocyclohexa-1,5-dien-1-amine (PubChem CID 54203518) has the molecular formula C22H39N3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is 3,6-dibutoxy-N,N-dibutyl-4-diazocyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3,6-dibutoxy-N,N-dibutyl-4-diazocyclohexa-1,5-dien-1-amine
PubChem CID54203518
Molecular FormulaC22H39N3O2
Molecular Weight377.57 g/mol
Exact Mass377.30
IUPAC Name3,6-dibutoxy-N,N-dibutyl-4-diazocyclohexa-1,5-dien-1-amine
SMILESCCCCOC1=CC(=[N+]=[N-])C(OCCCC)C=C1N(CCCC)CCCC
InChIInChI=1S/C22H39N3O2/c1-5-9-13-25(14-10-6-2)20-18-21(26-15-11-7-3)19(24-23)17-22(20)27-16-12-8-4/h17-18,21H,5-16H2,1-4H3
InChIKeyPQWWFGDVFNLGPJ-UHFFFAOYSA-N
XLogP5.34
TPSA58.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,6-dibutoxy-N,N-dibutyl-4-diazocyclohexa-1,5-dien-1-amine?
The IUPAC name of 3,6-dibutoxy-N,N-dibutyl-4-diazocyclohexa-1,5-dien-1-amine (CID 54203518) is 3,6-dibutoxy-N,N-dibutyl-4-diazocyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3,6-dibutoxy-N,N-dibutyl-4-diazocyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3,6-dibutoxy-N,N-dibutyl-4-diazocyclohexa-1,5-dien-1-amine is CCCCOC1=CC(=[N+]=[N-])C(OCCCC)C=C1N(CCCC)CCCC.
What is the InChIKey of 3,6-dibutoxy-N,N-dibutyl-4-diazocyclohexa-1,5-dien-1-amine?
The InChIKey is PQWWFGDVFNLGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O2/c1-5-9-13-25(14-10-6-2)20-18-21(26-15-11-7-3)19(24-23)17-22(20)27-16-12-8-4/h17-18,21H,5-16H2,1-4H3.
What are the key properties of 3,6-dibutoxy-N,N-dibutyl-4-diazocyclohexa-1,5-dien-1-amine?
3,6-dibutoxy-N,N-dibutyl-4-diazocyclohexa-1,5-dien-1-amine has a molecular weight of 377.57 g/mol, XLogP of 5.34, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibutoxy-N,N-dibutyl-4-diazocyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 54203518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).