N'-[7-cycloprop-2-en-1-yl-8-methyl-9-methylidene-6-(2-methylpropyl)-6-propylundecan-2-yl]-N'-ethyl-N-(9-iminonona-1,6-dien-3-yl)ethane-1,2-diamine

C36H65N3 — CID 91106507

About N'-[7-cycloprop-2-en-1-yl-8-methyl-9-methylidene-6-(2-methylpropyl)-6-propylundecan-2-yl]-N'-ethyl-N-(9-iminonona-1,6-dien-3-yl)ethane-1,2-diamine

N'-[7-cycloprop-2-en-1-yl-8-methyl-9-methylidene-6-(2-methylpropyl)-6-propylundecan-2-yl]-N'-ethyl-N-(9-iminonona-1,6-dien-3-yl)ethane-1,2-diamine (PubChem CID 91106507) has the molecular formula C36H65N3 and a molecular weight of 539.94 g/mol. Its IUPAC name is N'-[7-cycloprop-2-en-1-yl-8-methyl-9-methylidene-6-(2-methylpropyl)-6-propylundecan-2-yl]-N'-ethyl-N-(9-iminonona-1,6-dien-3-yl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[7-cycloprop-2-en-1-yl-8-methyl-9-methylidene-6-(2-methylpropyl)-6-propylundecan-2-yl]-N'-ethyl-N-(9-iminonona-1,6-dien-3-yl)ethane-1,2-diamine
• PubChem CID: 91106507
• Molecular Formula: C36H65N3
• Molecular Weight: 539.94 g/mol
• Exact Mass: 539.52
• IUPAC Name: N'-[7-cycloprop-2-en-1-yl-8-methyl-9-methylidene-6-(2-methylpropyl)-6-propylundecan-2-yl]-N'-ethyl-N-(9-iminonona-1,6-dien-3-yl)ethane-1,2-diamine
• SMILES: [H]/N=C/CC=CCCC(C=C)NCCN(CC)C(C)CCCC(CCC)(CC(C)C)C(C1C=C1)C(C)C(=C)CC
• InChI: InChI=1S/C36H65N3/c1-10-23-36(28-29(5)6,35(33-21-22-33)32(9)30(7)11-2)24-18-19-31(8)39(13-4)27-26-38-34(12-3)20-16-14-15-17-25-37/h12,14-15,21-22,25,29,31-35,37-38H,3,7,10-11,13,16-20,23-24,26-28H2,1-2,4-6,8-9H3/b15-14?,37-25+
• InChIKey: HFSCXJQXAFWTKB-WTWDWURMSA-N
• XLogP: 9.62
• TPSA: 39.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 25
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.94
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'-[7-cycloprop-2-en-1-yl-8-methyl-9-methylidene-6-(2-methylpropyl)-6-propylundecan-2-yl]-N'-ethyl-N-(9-iminonona-1,6-dien-3-yl)ethane-1,2-diamine?

The IUPAC name of N'-[7-cycloprop-2-en-1-yl-8-methyl-9-methylidene-6-(2-methylpropyl)-6-propylundecan-2-yl]-N'-ethyl-N-(9-iminonona-1,6-dien-3-yl)ethane-1,2-diamine (CID 91106507) is N'-[7-cycloprop-2-en-1-yl-8-methyl-9-methylidene-6-(2-methylpropyl)-6-propylundecan-2-yl]-N'-ethyl-N-(9-iminonona-1,6-dien-3-yl)ethane-1,2-diamine.

What is the SMILES notation for N'-[7-cycloprop-2-en-1-yl-8-methyl-9-methylidene-6-(2-methylpropyl)-6-propylundecan-2-yl]-N'-ethyl-N-(9-iminonona-1,6-dien-3-yl)ethane-1,2-diamine?

The canonical SMILES for N'-[7-cycloprop-2-en-1-yl-8-methyl-9-methylidene-6-(2-methylpropyl)-6-propylundecan-2-yl]-N'-ethyl-N-(9-iminonona-1,6-dien-3-yl)ethane-1,2-diamine is [H]/N=C/CC=CCCC(C=C)NCCN(CC)C(C)CCCC(CCC)(CC(C)C)C(C1C=C1)C(C)C(=C)CC.

What is the InChIKey of N'-[7-cycloprop-2-en-1-yl-8-methyl-9-methylidene-6-(2-methylpropyl)-6-propylundecan-2-yl]-N'-ethyl-N-(9-iminonona-1,6-dien-3-yl)ethane-1,2-diamine?

The InChIKey is HFSCXJQXAFWTKB-WTWDWURMSA-N. The full InChI is InChI=1S/C36H65N3/c1-10-23-36(28-29(5)6,35(33-21-22-33)32(9)30(7)11-2)24-18-19-31(8)39(13-4)27-26-38-34(12-3)20-16-14-15-17-25-37/h12,14-15,21-22,25,29,31-35,37-38H,3,7,10-11,13,16-20,23-24,26-28H2,1-2,4-6,8-9H3/b15-14?,37-25+.

What are the key properties of N'-[7-cycloprop-2-en-1-yl-8-methyl-9-methylidene-6-(2-methylpropyl)-6-propylundecan-2-yl]-N'-ethyl-N-(9-iminonona-1,6-dien-3-yl)ethane-1,2-diamine?

N'-[7-cycloprop-2-en-1-yl-8-methyl-9-methylidene-6-(2-methylpropyl)-6-propylundecan-2-yl]-N'-ethyl-N-(9-iminonona-1,6-dien-3-yl)ethane-1,2-diamine has a molecular weight of 539.94 g/mol, XLogP of 9.62, 25 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[7-cycloprop-2-en-1-yl-8-methyl-9-methylidene-6-(2-methylpropyl)-6-propylundecan-2-yl]-N'-ethyl-N-(9-iminonona-1,6-dien-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 91106507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).