4-(5,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methyl-3-prop-1-en-2-yliminohexa-1,4-dien-2-amine;ethane;5-ethyl-3-methyl-5-propyloctane

C36H68N2 — CID 155690434

About 4-(5,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methyl-3-prop-1-en-2-yliminohexa-1,4-dien-2-amine;ethane;5-ethyl-3-methyl-5-propyloctane

4-(5,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methyl-3-prop-1-en-2-yliminohexa-1,4-dien-2-amine;ethane;5-ethyl-3-methyl-5-propyloctane (PubChem CID 155690434) has the molecular formula C36H68N2 and a molecular weight of 528.95 g/mol. Its IUPAC name is 4-(5,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methyl-3-prop-1-en-2-yliminohexa-1,4-dien-2-amine;ethane;5-ethyl-3-methyl-5-propyloctane.

Molecular Properties

• Compound Name: 4-(5,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methyl-3-prop-1-en-2-yliminohexa-1,4-dien-2-amine;ethane;5-ethyl-3-methyl-5-propyloctane
• PubChem CID: 155690434
• Molecular Formula: C36H68N2
• Molecular Weight: 528.95 g/mol
• Exact Mass: 528.54
• IUPAC Name: 4-(5,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methyl-3-prop-1-en-2-yliminohexa-1,4-dien-2-amine;ethane;5-ethyl-3-methyl-5-propyloctane
• SMILES: C=C(C)/N=C(\C(=C)N)C(C1=CCCC(C)=C1C)=C(C)C.CC.CC.CCCC(CC)(CCC)CC(C)CC
• InChI: InChI=1S/C18H26N2.C14H30.2C2H6/c1-11(2)17(18(15(7)19)20-12(3)4)16-10-8-9-13(5)14(16)6;1-6-10-14(9-4,11-7-2)12-13(5)8-3;2*1-2/h10H,3,7-9,19H2,1-2,4-6H3;13H,6-12H2,1-5H3;2*1-2H3/b20-18+
• InChIKey: LUPAYMQKXSMHKO-ZRUSLABSSA-N
• XLogP: 12.30
• TPSA: 38.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.95
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methyl-3-prop-1-en-2-yliminohexa-1,4-dien-2-amine;ethane;5-ethyl-3-methyl-5-propyloctane?

The IUPAC name of 4-(5,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methyl-3-prop-1-en-2-yliminohexa-1,4-dien-2-amine;ethane;5-ethyl-3-methyl-5-propyloctane (CID 155690434) is 4-(5,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methyl-3-prop-1-en-2-yliminohexa-1,4-dien-2-amine;ethane;5-ethyl-3-methyl-5-propyloctane.

What is the SMILES notation for 4-(5,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methyl-3-prop-1-en-2-yliminohexa-1,4-dien-2-amine;ethane;5-ethyl-3-methyl-5-propyloctane?

The canonical SMILES for 4-(5,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methyl-3-prop-1-en-2-yliminohexa-1,4-dien-2-amine;ethane;5-ethyl-3-methyl-5-propyloctane is C=C(C)/N=C(\C(=C)N)C(C1=CCCC(C)=C1C)=C(C)C.CC.CC.CCCC(CC)(CCC)CC(C)CC.

What is the InChIKey of 4-(5,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methyl-3-prop-1-en-2-yliminohexa-1,4-dien-2-amine;ethane;5-ethyl-3-methyl-5-propyloctane?

The InChIKey is LUPAYMQKXSMHKO-ZRUSLABSSA-N. The full InChI is InChI=1S/C18H26N2.C14H30.2C2H6/c1-11(2)17(18(15(7)19)20-12(3)4)16-10-8-9-13(5)14(16)6;1-6-10-14(9-4,11-7-2)12-13(5)8-3;2*1-2/h10H,3,7-9,19H2,1-2,4-6H3;13H,6-12H2,1-5H3;2*1-2H3/b20-18+;;;.

What are the key properties of 4-(5,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methyl-3-prop-1-en-2-yliminohexa-1,4-dien-2-amine;ethane;5-ethyl-3-methyl-5-propyloctane?

4-(5,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methyl-3-prop-1-en-2-yliminohexa-1,4-dien-2-amine;ethane;5-ethyl-3-methyl-5-propyloctane has a molecular weight of 528.95 g/mol, XLogP of 12.30, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5,6-dimethylcyclohexa-1,5-dien-1-yl)-5-methyl-3-prop-1-en-2-yliminohexa-1,4-dien-2-amine;ethane;5-ethyl-3-methyl-5-propyloctane is sourced from PubChem (CID 155690434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).