N-[2-[[(6Z)-6-[(E)-but-2-enylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]amino]ethyl]-N-ethyl-4-methylpent-4-en-1-amine

C21H32N2 — CID 137417400

About N-[2-[[(6Z)-6-[(E)-but-2-enylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]amino]ethyl]-N-ethyl-4-methylpent-4-en-1-amine

N-[2-[[(6Z)-6-[(E)-but-2-enylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]amino]ethyl]-N-ethyl-4-methylpent-4-en-1-amine (PubChem CID 137417400) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is N-[2-[[(6Z)-6-[(E)-but-2-enylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]amino]ethyl]-N-ethyl-4-methylpent-4-en-1-amine.

Molecular Properties

• Compound Name: N-[2-[[(6Z)-6-[(E)-but-2-enylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]amino]ethyl]-N-ethyl-4-methylpent-4-en-1-amine
• PubChem CID: 137417400
• Molecular Formula: C21H32N2
• Molecular Weight: 312.50 g/mol
• Exact Mass: 312.26
• IUPAC Name: N-[2-[[(6Z)-6-[(E)-but-2-enylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]amino]ethyl]-N-ethyl-4-methylpent-4-en-1-amine
• SMILES: C=C(C)CCCN(CC)CC/N=C1\C=CC(C)=C\C1=C\C=C\C
• InChI: InChI=1S/C21H32N2/c1-6-8-11-20-17-19(5)12-13-21(20)22-14-16-23(7-2)15-9-10-18(3)4/h6,8,11-13,17H,3,7,9-10,14-16H2,1-2,4-5H3/b8-6+,20-11-,22-21+
• InChIKey: XFCNQZWZEUTPRR-NQWVRXQCSA-N
• XLogP: 5.12
• TPSA: 15.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	312.50
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(6Z)-6-[(E)-but-2-enylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]amino]ethyl]-N-ethyl-4-methylpent-4-en-1-amine?

The IUPAC name of N-[2-[[(6Z)-6-[(E)-but-2-enylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]amino]ethyl]-N-ethyl-4-methylpent-4-en-1-amine (CID 137417400) is N-[2-[[(6Z)-6-[(E)-but-2-enylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]amino]ethyl]-N-ethyl-4-methylpent-4-en-1-amine.

What is the SMILES notation for N-[2-[[(6Z)-6-[(E)-but-2-enylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]amino]ethyl]-N-ethyl-4-methylpent-4-en-1-amine?

The canonical SMILES for N-[2-[[(6Z)-6-[(E)-but-2-enylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]amino]ethyl]-N-ethyl-4-methylpent-4-en-1-amine is C=C(C)CCCN(CC)CC/N=C1\C=CC(C)=C\C1=C\C=C\C.

What is the InChIKey of N-[2-[[(6Z)-6-[(E)-but-2-enylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]amino]ethyl]-N-ethyl-4-methylpent-4-en-1-amine?

The InChIKey is XFCNQZWZEUTPRR-NQWVRXQCSA-N. The full InChI is InChI=1S/C21H32N2/c1-6-8-11-20-17-19(5)12-13-21(20)22-14-16-23(7-2)15-9-10-18(3)4/h6,8,11-13,17H,3,7,9-10,14-16H2,1-2,4-5H3/b8-6+,20-11-,22-21+.

What are the key properties of N-[2-[[(6Z)-6-[(E)-but-2-enylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]amino]ethyl]-N-ethyl-4-methylpent-4-en-1-amine?

N-[2-[[(6Z)-6-[(E)-but-2-enylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]amino]ethyl]-N-ethyl-4-methylpent-4-en-1-amine has a molecular weight of 312.50 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(6Z)-6-[(E)-but-2-enylidene]-4-methylcyclohexa-2,4-dien-1-ylidene]amino]ethyl]-N-ethyl-4-methylpent-4-en-1-amine is sourced from PubChem (CID 137417400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).