2,6-dicyclopentyl-6-heptylcyclohexa-1,4-diene-1,3-diamine

C23H40N2 — CID 68626368

IUPAC2,6-dicyclopentyl-6-heptylcyclohexa-1,4-diene-1,3-diamine
SMILESCCCCCCCC1(C2CCCC2)C=CC(N)C(C2CCCC2)=C1N
InChIInChI=1S/C23H40N2/c1-2-3-4-5-10-16-23(19-13-8-9-14-19)17-15-20(24)21(22(23)25)18-11-6-7-12-18/h15,17-20H,2-14,16,24-25H2,1H3
InChIKeyIABJGUOXOZHZKM-UHFFFAOYSA-N
MW344.59 g/mol
LogP5.82
Rot. Bonds8

About 2,6-dicyclopentyl-6-heptylcyclohexa-1,4-diene-1,3-diamine

2,6-dicyclopentyl-6-heptylcyclohexa-1,4-diene-1,3-diamine (PubChem CID 68626368) has the molecular formula C23H40N2 and a molecular weight of 344.59 g/mol. Its IUPAC name is 2,6-dicyclopentyl-6-heptylcyclohexa-1,4-diene-1,3-diamine.

Molecular Properties

Compound Name2,6-dicyclopentyl-6-heptylcyclohexa-1,4-diene-1,3-diamine
PubChem CID68626368
Molecular FormulaC23H40N2
Molecular Weight344.59 g/mol
Exact Mass344.32
IUPAC Name2,6-dicyclopentyl-6-heptylcyclohexa-1,4-diene-1,3-diamine
SMILESCCCCCCCC1(C2CCCC2)C=CC(N)C(C2CCCC2)=C1N
InChIInChI=1S/C23H40N2/c1-2-3-4-5-10-16-23(19-13-8-9-14-19)17-15-20(24)21(22(23)25)18-11-6-7-12-18/h15,17-20H,2-14,16,24-25H2,1H3
InChIKeyIABJGUOXOZHZKM-UHFFFAOYSA-N
XLogP5.82
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.59
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dicyclopentyl-6-heptylcyclohexa-1,4-diene-1,3-diamine?
The IUPAC name of 2,6-dicyclopentyl-6-heptylcyclohexa-1,4-diene-1,3-diamine (CID 68626368) is 2,6-dicyclopentyl-6-heptylcyclohexa-1,4-diene-1,3-diamine.
What is the SMILES notation for 2,6-dicyclopentyl-6-heptylcyclohexa-1,4-diene-1,3-diamine?
The canonical SMILES for 2,6-dicyclopentyl-6-heptylcyclohexa-1,4-diene-1,3-diamine is CCCCCCCC1(C2CCCC2)C=CC(N)C(C2CCCC2)=C1N.
What is the InChIKey of 2,6-dicyclopentyl-6-heptylcyclohexa-1,4-diene-1,3-diamine?
The InChIKey is IABJGUOXOZHZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2/c1-2-3-4-5-10-16-23(19-13-8-9-14-19)17-15-20(24)21(22(23)25)18-11-6-7-12-18/h15,17-20H,2-14,16,24-25H2,1H3.
What are the key properties of 2,6-dicyclopentyl-6-heptylcyclohexa-1,4-diene-1,3-diamine?
2,6-dicyclopentyl-6-heptylcyclohexa-1,4-diene-1,3-diamine has a molecular weight of 344.59 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dicyclopentyl-6-heptylcyclohexa-1,4-diene-1,3-diamine is sourced from PubChem (CID 68626368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).