N-(8-methylideneoctadecyl)-N-(8-methylnon-8-enyl)-N'-[(Z)-prop-1-enyl]-N'-prop-1-en-2-ylpropane-1,3-diamine

C38H72N2 — CID 170031345

About N-(8-methylideneoctadecyl)-N-(8-methylnon-8-enyl)-N'-[(Z)-prop-1-enyl]-N'-prop-1-en-2-ylpropane-1,3-diamine

N-(8-methylideneoctadecyl)-N-(8-methylnon-8-enyl)-N'-[(Z)-prop-1-enyl]-N'-prop-1-en-2-ylpropane-1,3-diamine (PubChem CID 170031345) has the molecular formula C38H72N2 and a molecular weight of 557.01 g/mol. Its IUPAC name is N-(8-methylideneoctadecyl)-N-(8-methylnon-8-enyl)-N'-[(Z)-prop-1-enyl]-N'-prop-1-en-2-ylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-(8-methylideneoctadecyl)-N-(8-methylnon-8-enyl)-N'-[(Z)-prop-1-enyl]-N'-prop-1-en-2-ylpropane-1,3-diamine
• PubChem CID: 170031345
• Molecular Formula: C38H72N2
• Molecular Weight: 557.01 g/mol
• Exact Mass: 556.57
• IUPAC Name: N-(8-methylideneoctadecyl)-N-(8-methylnon-8-enyl)-N'-[(Z)-prop-1-enyl]-N'-prop-1-en-2-ylpropane-1,3-diamine
• SMILES: C=C(C)CCCCCCCN(CCCCCCCC(=C)CCCCCCCCCC)CCCN(/C=C\C)C(=C)C
• InChI: InChI=1S/C38H72N2/c1-8-10-11-12-13-14-18-23-29-38(7)30-24-19-16-21-26-33-39(32-25-20-15-17-22-28-36(3)4)34-27-35-40(31-9-2)37(5)6/h9,31H,3,5,7-8,10-30,32-35H2,1-2,4,6H3/b31-9-
• InChIKey: HBXIFOJPLSPDQW-YSGASBTCSA-N
• XLogP: 12.39
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 31
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.01
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(8-methylideneoctadecyl)-N-(8-methylnon-8-enyl)-N'-[(Z)-prop-1-enyl]-N'-prop-1-en-2-ylpropane-1,3-diamine?

The IUPAC name of N-(8-methylideneoctadecyl)-N-(8-methylnon-8-enyl)-N'-[(Z)-prop-1-enyl]-N'-prop-1-en-2-ylpropane-1,3-diamine (CID 170031345) is N-(8-methylideneoctadecyl)-N-(8-methylnon-8-enyl)-N'-[(Z)-prop-1-enyl]-N'-prop-1-en-2-ylpropane-1,3-diamine.

What is the SMILES notation for N-(8-methylideneoctadecyl)-N-(8-methylnon-8-enyl)-N'-[(Z)-prop-1-enyl]-N'-prop-1-en-2-ylpropane-1,3-diamine?

The canonical SMILES for N-(8-methylideneoctadecyl)-N-(8-methylnon-8-enyl)-N'-[(Z)-prop-1-enyl]-N'-prop-1-en-2-ylpropane-1,3-diamine is C=C(C)CCCCCCCN(CCCCCCCC(=C)CCCCCCCCCC)CCCN(/C=C\C)C(=C)C.

What is the InChIKey of N-(8-methylideneoctadecyl)-N-(8-methylnon-8-enyl)-N'-[(Z)-prop-1-enyl]-N'-prop-1-en-2-ylpropane-1,3-diamine?

The InChIKey is HBXIFOJPLSPDQW-YSGASBTCSA-N. The full InChI is InChI=1S/C38H72N2/c1-8-10-11-12-13-14-18-23-29-38(7)30-24-19-16-21-26-33-39(32-25-20-15-17-22-28-36(3)4)34-27-35-40(31-9-2)37(5)6/h9,31H,3,5,7-8,10-30,32-35H2,1-2,4,6H3/b31-9-.

What are the key properties of N-(8-methylideneoctadecyl)-N-(8-methylnon-8-enyl)-N'-[(Z)-prop-1-enyl]-N'-prop-1-en-2-ylpropane-1,3-diamine?

N-(8-methylideneoctadecyl)-N-(8-methylnon-8-enyl)-N'-[(Z)-prop-1-enyl]-N'-prop-1-en-2-ylpropane-1,3-diamine has a molecular weight of 557.01 g/mol, XLogP of 12.39, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(8-methylideneoctadecyl)-N-(8-methylnon-8-enyl)-N'-[(Z)-prop-1-enyl]-N'-prop-1-en-2-ylpropane-1,3-diamine is sourced from PubChem (CID 170031345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).