1,4-dioctylcyclohexa-2,4-dien-1-amine

C22H41N — CID 139207875

IUPAC1,4-dioctylcyclohexa-2,4-dien-1-amine
SMILESCCCCCCCCC1=CCC(N)(CCCCCCCC)C=C1
InChIInChI=1S/C22H41N/c1-3-5-7-9-11-13-15-21-16-19-22(23,20-17-21)18-14-12-10-8-6-4-2/h16-17,19H,3-15,18,20,23H2,1-2H3
InChIKeyAAKKZDBDOJWNQA-UHFFFAOYSA-N
MW319.58 g/mol
LogP7.07
Rot. Bonds14

About 1,4-dioctylcyclohexa-2,4-dien-1-amine

1,4-dioctylcyclohexa-2,4-dien-1-amine (PubChem CID 139207875) has the molecular formula C22H41N and a molecular weight of 319.58 g/mol. Its IUPAC name is 1,4-dioctylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1,4-dioctylcyclohexa-2,4-dien-1-amine
PubChem CID139207875
Molecular FormulaC22H41N
Molecular Weight319.58 g/mol
Exact Mass319.32
IUPAC Name1,4-dioctylcyclohexa-2,4-dien-1-amine
SMILESCCCCCCCCC1=CCC(N)(CCCCCCCC)C=C1
InChIInChI=1S/C22H41N/c1-3-5-7-9-11-13-15-21-16-19-22(23,20-17-21)18-14-12-10-8-6-4-2/h16-17,19H,3-15,18,20,23H2,1-2H3
InChIKeyAAKKZDBDOJWNQA-UHFFFAOYSA-N
XLogP7.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.58
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioctylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 1,4-dioctylcyclohexa-2,4-dien-1-amine (CID 139207875) is 1,4-dioctylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1,4-dioctylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1,4-dioctylcyclohexa-2,4-dien-1-amine is CCCCCCCCC1=CCC(N)(CCCCCCCC)C=C1.
What is the InChIKey of 1,4-dioctylcyclohexa-2,4-dien-1-amine?
The InChIKey is AAKKZDBDOJWNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N/c1-3-5-7-9-11-13-15-21-16-19-22(23,20-17-21)18-14-12-10-8-6-4-2/h16-17,19H,3-15,18,20,23H2,1-2H3.
What are the key properties of 1,4-dioctylcyclohexa-2,4-dien-1-amine?
1,4-dioctylcyclohexa-2,4-dien-1-amine has a molecular weight of 319.58 g/mol, XLogP of 7.07, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioctylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 139207875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).