2-[(6,6-dimethyl-4-propylheptan-3-yl)-ethylamino]ethyl-[(E,5Z)-5-ethylidene-2,3-dimethylundec-9-enyl]-dimethylazanium

C33H66N2+2 — CID 91034990

About 2-[(6,6-dimethyl-4-propylheptan-3-yl)-ethylamino]ethyl-[(E,5Z)-5-ethylidene-2,3-dimethylundec-9-enyl]-dimethylazanium

2-[(6,6-dimethyl-4-propylheptan-3-yl)-ethylamino]ethyl-[(E,5Z)-5-ethylidene-2,3-dimethylundec-9-enyl]-dimethylazanium (PubChem CID 91034990) has the molecular formula C33H66N2+2 and a molecular weight of 490.91 g/mol. Its IUPAC name is 2-[(6,6-dimethyl-4-propylheptan-3-yl)-ethylamino]ethyl-[(E,5Z)-5-ethylidene-2,3-dimethylundec-9-enyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-[(6,6-dimethyl-4-propylheptan-3-yl)-ethylamino]ethyl-[(E,5Z)-5-ethylidene-2,3-dimethylundec-9-enyl]-dimethylazanium
• PubChem CID: 91034990
• Molecular Formula: C33H66N2+2
• Molecular Weight: 490.91 g/mol
• Exact Mass: 490.52
• IUPAC Name: 2-[(6,6-dimethyl-4-propylheptan-3-yl)-ethylamino]ethyl-[(E,5Z)-5-ethylidene-2,3-dimethylundec-9-enyl]-dimethylazanium
• SMILES: C/C=C(/CCC/C=C/C)CC(C)C(C)C[N+](C)(C)CCN(CC)C(CC)[C+](CCC)CC(C)(C)C
• InChI: InChI=1S/C33H66N2/c1-13-18-19-20-22-30(15-3)25-28(6)29(7)27-35(11,12)24-23-34(17-5)32(16-4)31(21-14-2)26-33(8,9)10/h13,15,18,28-29,32H,14,16-17,19-27H2,1-12H3/q+2/b18-13+,30-15-
• InChIKey: VKQSZLPSSNGLEC-FHCOLMTNSA-N
• XLogP: 9.33
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.91
LogP ≤ 5	9.33
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6,6-dimethyl-4-propylheptan-3-yl)-ethylamino]ethyl-[(E,5Z)-5-ethylidene-2,3-dimethylundec-9-enyl]-dimethylazanium?

The IUPAC name of 2-[(6,6-dimethyl-4-propylheptan-3-yl)-ethylamino]ethyl-[(E,5Z)-5-ethylidene-2,3-dimethylundec-9-enyl]-dimethylazanium (CID 91034990) is 2-[(6,6-dimethyl-4-propylheptan-3-yl)-ethylamino]ethyl-[(E,5Z)-5-ethylidene-2,3-dimethylundec-9-enyl]-dimethylazanium.

What is the SMILES notation for 2-[(6,6-dimethyl-4-propylheptan-3-yl)-ethylamino]ethyl-[(E,5Z)-5-ethylidene-2,3-dimethylundec-9-enyl]-dimethylazanium?

The canonical SMILES for 2-[(6,6-dimethyl-4-propylheptan-3-yl)-ethylamino]ethyl-[(E,5Z)-5-ethylidene-2,3-dimethylundec-9-enyl]-dimethylazanium is C/C=C(/CCC/C=C/C)CC(C)C(C)C[N+](C)(C)CCN(CC)C(CC)[C+](CCC)CC(C)(C)C.

What is the InChIKey of 2-[(6,6-dimethyl-4-propylheptan-3-yl)-ethylamino]ethyl-[(E,5Z)-5-ethylidene-2,3-dimethylundec-9-enyl]-dimethylazanium?

The InChIKey is VKQSZLPSSNGLEC-FHCOLMTNSA-N. The full InChI is InChI=1S/C33H66N2/c1-13-18-19-20-22-30(15-3)25-28(6)29(7)27-35(11,12)24-23-34(17-5)32(16-4)31(21-14-2)26-33(8,9)10/h13,15,18,28-29,32H,14,16-17,19-27H2,1-12H3/q+2/b18-13+,30-15-.

What are the key properties of 2-[(6,6-dimethyl-4-propylheptan-3-yl)-ethylamino]ethyl-[(E,5Z)-5-ethylidene-2,3-dimethylundec-9-enyl]-dimethylazanium?

2-[(6,6-dimethyl-4-propylheptan-3-yl)-ethylamino]ethyl-[(E,5Z)-5-ethylidene-2,3-dimethylundec-9-enyl]-dimethylazanium has a molecular weight of 490.91 g/mol, XLogP of 9.33, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6,6-dimethyl-4-propylheptan-3-yl)-ethylamino]ethyl-[(E,5Z)-5-ethylidene-2,3-dimethylundec-9-enyl]-dimethylazanium is sourced from PubChem (CID 91034990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).