N'-(2-hexyldecyl)-N,N-dimethyl-N'-[(20Z,23Z)-nonacosa-1,20,23-trien-11-yl]propane-1,3-diamine

C50H98N2 — CID 142339863

About N'-(2-hexyldecyl)-N,N-dimethyl-N'-[(20Z,23Z)-nonacosa-1,20,23-trien-11-yl]propane-1,3-diamine

N'-(2-hexyldecyl)-N,N-dimethyl-N'-[(20Z,23Z)-nonacosa-1,20,23-trien-11-yl]propane-1,3-diamine (PubChem CID 142339863) has the molecular formula C50H98N2 and a molecular weight of 727.35 g/mol. Its IUPAC name is N'-(2-hexyldecyl)-N,N-dimethyl-N'-[(20Z,23Z)-nonacosa-1,20,23-trien-11-yl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-(2-hexyldecyl)-N,N-dimethyl-N'-[(20Z,23Z)-nonacosa-1,20,23-trien-11-yl]propane-1,3-diamine
• PubChem CID: 142339863
• Molecular Formula: C50H98N2
• Molecular Weight: 727.35 g/mol
• Exact Mass: 726.77
• IUPAC Name: N'-(2-hexyldecyl)-N,N-dimethyl-N'-[(20Z,23Z)-nonacosa-1,20,23-trien-11-yl]propane-1,3-diamine
• SMILES: C=CCCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N(CCCN(C)C)CC(CCCCCC)CCCCCCCC
• InChI: InChI=1S/C50H98N2/c1-7-11-15-19-22-24-25-26-27-28-29-30-31-33-36-40-45-50(44-39-35-32-23-20-16-12-8-2)52(47-41-46-51(5)6)48-49(42-37-18-14-10-4)43-38-34-21-17-13-9-3/h8,22,24,26-27,49-50H,2,7,9-21,23,25,28-48H2,1,3-6H3/b24-22-,27-26-
• InChIKey: AMZCRQLGVQTZKO-FJXGVQHMSA-N
• XLogP: 16.46
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 43
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.35
LogP ≤ 5	16.46
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'-(2-hexyldecyl)-N,N-dimethyl-N'-[(20Z,23Z)-nonacosa-1,20,23-trien-11-yl]propane-1,3-diamine?

The IUPAC name of N'-(2-hexyldecyl)-N,N-dimethyl-N'-[(20Z,23Z)-nonacosa-1,20,23-trien-11-yl]propane-1,3-diamine (CID 142339863) is N'-(2-hexyldecyl)-N,N-dimethyl-N'-[(20Z,23Z)-nonacosa-1,20,23-trien-11-yl]propane-1,3-diamine.

What is the SMILES notation for N'-(2-hexyldecyl)-N,N-dimethyl-N'-[(20Z,23Z)-nonacosa-1,20,23-trien-11-yl]propane-1,3-diamine?

The canonical SMILES for N'-(2-hexyldecyl)-N,N-dimethyl-N'-[(20Z,23Z)-nonacosa-1,20,23-trien-11-yl]propane-1,3-diamine is C=CCCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)N(CCCN(C)C)CC(CCCCCC)CCCCCCCC.

What is the InChIKey of N'-(2-hexyldecyl)-N,N-dimethyl-N'-[(20Z,23Z)-nonacosa-1,20,23-trien-11-yl]propane-1,3-diamine?

The InChIKey is AMZCRQLGVQTZKO-FJXGVQHMSA-N. The full InChI is InChI=1S/C50H98N2/c1-7-11-15-19-22-24-25-26-27-28-29-30-31-33-36-40-45-50(44-39-35-32-23-20-16-12-8-2)52(47-41-46-51(5)6)48-49(42-37-18-14-10-4)43-38-34-21-17-13-9-3/h8,22,24,26-27,49-50H,2,7,9-21,23,25,28-48H2,1,3-6H3/b24-22-,27-26-.

What are the key properties of N'-(2-hexyldecyl)-N,N-dimethyl-N'-[(20Z,23Z)-nonacosa-1,20,23-trien-11-yl]propane-1,3-diamine?

N'-(2-hexyldecyl)-N,N-dimethyl-N'-[(20Z,23Z)-nonacosa-1,20,23-trien-11-yl]propane-1,3-diamine has a molecular weight of 727.35 g/mol, XLogP of 16.46, 43 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-hexyldecyl)-N,N-dimethyl-N'-[(20Z,23Z)-nonacosa-1,20,23-trien-11-yl]propane-1,3-diamine is sourced from PubChem (CID 142339863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).