(13Z,16E)-3-(9,10-dimethyl-6-methylideneundecyl)-N-ethyl-N-methylhenicosa-13,16-dien-1-amine

C38H73N — CID 170072291

About (13Z,16E)-3-(9,10-dimethyl-6-methylideneundecyl)-N-ethyl-N-methylhenicosa-13,16-dien-1-amine

(13Z,16E)-3-(9,10-dimethyl-6-methylideneundecyl)-N-ethyl-N-methylhenicosa-13,16-dien-1-amine (PubChem CID 170072291) has the molecular formula C38H73N and a molecular weight of 544.01 g/mol. Its IUPAC name is (13Z,16E)-3-(9,10-dimethyl-6-methylideneundecyl)-N-ethyl-N-methylhenicosa-13,16-dien-1-amine.

Molecular Properties

• Compound Name: (13Z,16E)-3-(9,10-dimethyl-6-methylideneundecyl)-N-ethyl-N-methylhenicosa-13,16-dien-1-amine
• PubChem CID: 170072291
• Molecular Formula: C38H73N
• Molecular Weight: 544.01 g/mol
• Exact Mass: 543.57
• IUPAC Name: (13Z,16E)-3-(9,10-dimethyl-6-methylideneundecyl)-N-ethyl-N-methylhenicosa-13,16-dien-1-amine
• SMILES: C=C(CCCCCC(CCCCCCCCC/C=C\C/C=C/CCCC)CCN(C)CC)CCC(C)C(C)C
• InChI: InChI=1S/C38H73N/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29-38(33-34-39(7)9-2)30-27-24-25-28-36(5)31-32-37(6)35(3)4/h12-13,15-16,35,37-38H,5,8-11,14,17-34H2,1-4,6-7H3/b13-12+,16-15-
• InChIKey: VGBNSQZCGSTQMB-OKHIERNBSA-N
• XLogP: 12.73
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 29
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.01
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 (13Z,16E)-3-(9,10-dimethyl-6-methylideneundecyl)-N-ethyl-N-methylhenicosa-13,16-dien-1-amine?

The IUPAC name of (13Z,16E)-3-(9,10-dimethyl-6-methylideneundecyl)-N-ethyl-N-methylhenicosa-13,16-dien-1-amine (CID 170072291) is (13Z,16E)-3-(9,10-dimethyl-6-methylideneundecyl)-N-ethyl-N-methylhenicosa-13,16-dien-1-amine.

What is the SMILES notation for (13Z,16E)-3-(9,10-dimethyl-6-methylideneundecyl)-N-ethyl-N-methylhenicosa-13,16-dien-1-amine?

The canonical SMILES for (13Z,16E)-3-(9,10-dimethyl-6-methylideneundecyl)-N-ethyl-N-methylhenicosa-13,16-dien-1-amine is C=C(CCCCCC(CCCCCCCCC/C=C\C/C=C/CCCC)CCN(C)CC)CCC(C)C(C)C.

What is the InChIKey of (13Z,16E)-3-(9,10-dimethyl-6-methylideneundecyl)-N-ethyl-N-methylhenicosa-13,16-dien-1-amine?

The InChIKey is VGBNSQZCGSTQMB-OKHIERNBSA-N. The full InChI is InChI=1S/C38H73N/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29-38(33-34-39(7)9-2)30-27-24-25-28-36(5)31-32-37(6)35(3)4/h12-13,15-16,35,37-38H,5,8-11,14,17-34H2,1-4,6-7H3/b13-12+,16-15-.

What are the key properties of (13Z,16E)-3-(9,10-dimethyl-6-methylideneundecyl)-N-ethyl-N-methylhenicosa-13,16-dien-1-amine?

(13Z,16E)-3-(9,10-dimethyl-6-methylideneundecyl)-N-ethyl-N-methylhenicosa-13,16-dien-1-amine has a molecular weight of 544.01 g/mol, XLogP of 12.73, 29 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (13Z,16E)-3-(9,10-dimethyl-6-methylideneundecyl)-N-ethyl-N-methylhenicosa-13,16-dien-1-amine is sourced from PubChem (CID 170072291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).