2-[5-[2-(cyclohexa-1,5-dien-1-ylamino)-4,5-dimethylcyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]-2,5-dimethylcyclohex-3-en-1-amine

C28H40N2 — CID 71234840

About 2-[5-[2-(cyclohexa-1,5-dien-1-ylamino)-4,5-dimethylcyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]-2,5-dimethylcyclohex-3-en-1-amine

2-[5-[2-(cyclohexa-1,5-dien-1-ylamino)-4,5-dimethylcyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]-2,5-dimethylcyclohex-3-en-1-amine (PubChem CID 71234840) has the molecular formula C28H40N2 and a molecular weight of 404.64 g/mol. Its IUPAC name is 2-[5-[2-(cyclohexa-1,5-dien-1-ylamino)-4,5-dimethylcyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]-2,5-dimethylcyclohex-3-en-1-amine.

Molecular Properties

• Compound Name: 2-[5-[2-(cyclohexa-1,5-dien-1-ylamino)-4,5-dimethylcyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]-2,5-dimethylcyclohex-3-en-1-amine
• PubChem CID: 71234840
• Molecular Formula: C28H40N2
• Molecular Weight: 404.64 g/mol
• Exact Mass: 404.32
• IUPAC Name: 2-[5-[2-(cyclohexa-1,5-dien-1-ylamino)-4,5-dimethylcyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]-2,5-dimethylcyclohex-3-en-1-amine
• SMILES: CC1C=CC(C)(C2=CCCC(C3=C(NC4=CCCC=C4)CC(C)C(C)C3)=C2)C(N)C1
• InChI: InChI=1S/C28H40N2/c1-19-13-14-28(4,27(29)15-19)23-10-8-9-22(18-23)25-16-20(2)21(3)17-26(25)30-24-11-6-5-7-12-24/h6,10-14,18-21,27,30H,5,7-9,15-17,29H2,1-4H3
• InChIKey: ODUGHKPYUUUQFC-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 38.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.64
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(cyclohexa-1,5-dien-1-ylamino)-4,5-dimethylcyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]-2,5-dimethylcyclohex-3-en-1-amine?

The IUPAC name of 2-[5-[2-(cyclohexa-1,5-dien-1-ylamino)-4,5-dimethylcyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]-2,5-dimethylcyclohex-3-en-1-amine (CID 71234840) is 2-[5-[2-(cyclohexa-1,5-dien-1-ylamino)-4,5-dimethylcyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]-2,5-dimethylcyclohex-3-en-1-amine.

What is the SMILES notation for 2-[5-[2-(cyclohexa-1,5-dien-1-ylamino)-4,5-dimethylcyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]-2,5-dimethylcyclohex-3-en-1-amine?

The canonical SMILES for 2-[5-[2-(cyclohexa-1,5-dien-1-ylamino)-4,5-dimethylcyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]-2,5-dimethylcyclohex-3-en-1-amine is CC1C=CC(C)(C2=CCCC(C3=C(NC4=CCCC=C4)CC(C)C(C)C3)=C2)C(N)C1.

What is the InChIKey of 2-[5-[2-(cyclohexa-1,5-dien-1-ylamino)-4,5-dimethylcyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]-2,5-dimethylcyclohex-3-en-1-amine?

The InChIKey is ODUGHKPYUUUQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2/c1-19-13-14-28(4,27(29)15-19)23-10-8-9-22(18-23)25-16-20(2)21(3)17-26(25)30-24-11-6-5-7-12-24/h6,10-14,18-21,27,30H,5,7-9,15-17,29H2,1-4H3.

What are the key properties of 2-[5-[2-(cyclohexa-1,5-dien-1-ylamino)-4,5-dimethylcyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]-2,5-dimethylcyclohex-3-en-1-amine?

2-[5-[2-(cyclohexa-1,5-dien-1-ylamino)-4,5-dimethylcyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]-2,5-dimethylcyclohex-3-en-1-amine has a molecular weight of 404.64 g/mol, XLogP of 6.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(cyclohexa-1,5-dien-1-ylamino)-4,5-dimethylcyclohexen-1-yl]cyclohexa-1,5-dien-1-yl]-2,5-dimethylcyclohex-3-en-1-amine is sourced from PubChem (CID 71234840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).