2-hexyldecyl 6-[2-hydroxybutyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexanoate;propyl 2-hexyldecanoate

C52H104N2O5 — CID 171074018

About 2-hexyldecyl 6-[2-hydroxybutyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexanoate;propyl 2-hexyldecanoate

2-hexyldecyl 6-[2-hydroxybutyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexanoate;propyl 2-hexyldecanoate (PubChem CID 171074018) has the molecular formula C52H104N2O5 and a molecular weight of 837.41 g/mol. Its IUPAC name is 2-hexyldecyl 6-[2-hydroxybutyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexanoate;propyl 2-hexyldecanoate.

Molecular Properties

• Compound Name: 2-hexyldecyl 6-[2-hydroxybutyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexanoate;propyl 2-hexyldecanoate
• PubChem CID: 171074018
• Molecular Formula: C52H104N2O5
• Molecular Weight: 837.41 g/mol
• Exact Mass: 836.79
• IUPAC Name: 2-hexyldecyl 6-[2-hydroxybutyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexanoate;propyl 2-hexyldecanoate
• SMILES: CCCCCCCCC(CCCCCC)C(=O)OCCC.CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCC1CCCN1C)CC(O)CC
• InChI: InChI=1S/C33H66N2O3.C19H38O2/c1-5-8-10-12-13-16-21-30(20-15-11-9-6-2)29-38-33(37)23-17-14-18-26-35(28-32(36)7-3)27-24-31-22-19-25-34(31)4;1-4-7-9-11-12-14-16-18(15-13-10-8-5-2)19(20)21-17-6-3/h30-32,36H,5-29H2,1-4H3;18H,4-17H2,1-3H3
• InChIKey: FIDTUZJCVWUEHJ-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.41
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-[2-hydroxybutyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexanoate;propyl 2-hexyldecanoate?

The IUPAC name of 2-hexyldecyl 6-[2-hydroxybutyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexanoate;propyl 2-hexyldecanoate (CID 171074018) is 2-hexyldecyl 6-[2-hydroxybutyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexanoate;propyl 2-hexyldecanoate.

What is the SMILES notation for 2-hexyldecyl 6-[2-hydroxybutyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexanoate;propyl 2-hexyldecanoate?

The canonical SMILES for 2-hexyldecyl 6-[2-hydroxybutyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexanoate;propyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCC.CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCC1CCCN1C)CC(O)CC.

What is the InChIKey of 2-hexyldecyl 6-[2-hydroxybutyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexanoate;propyl 2-hexyldecanoate?

The InChIKey is FIDTUZJCVWUEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66N2O3.C19H38O2/c1-5-8-10-12-13-16-21-30(20-15-11-9-6-2)29-38-33(37)23-17-14-18-26-35(28-32(36)7-3)27-24-31-22-19-25-34(31)4;1-4-7-9-11-12-14-16-18(15-13-10-8-5-2)19(20)21-17-6-3/h30-32,36H,5-29H2,1-4H3;18H,4-17H2,1-3H3.

What are the key properties of 2-hexyldecyl 6-[2-hydroxybutyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexanoate;propyl 2-hexyldecanoate?

2-hexyldecyl 6-[2-hydroxybutyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexanoate;propyl 2-hexyldecanoate has a molecular weight of 837.41 g/mol, XLogP of 14.26, 41 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hexyldecyl 6-[2-hydroxybutyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexanoate;propyl 2-hexyldecanoate is sourced from PubChem (CID 171074018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).