[3-[benzyl-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl]amino]-2-hydroxypropyl] 2,2-dimethyloctanoate

C33H57NO6 — CID 57370546

IUPAC[3-[benzyl-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl]amino]-2-hydroxypropyl] 2,2-dimethyloctanoate
SMILESCCCCCCC(C)(C)C(=O)OCC(O)CN(Cc1ccccc1)CC(O)COC(=O)C(C)(C)CCCCCC
InChIInChI=1S/C33H57NO6/c1-7-9-11-16-20-32(3,4)30(37)39-25-28(35)23-34(22-27-18-14-13-15-19-27)24-29(36)26-40-31(38)33(5,6)21-17-12-10-8-2/h13-15,18-19,28-29,35-36H,7-12,16-17,20-26H2,1-6H3
InChIKeyXIGOSJBUBGZVSV-UHFFFAOYSA-N
MW563.82 g/mol
LogP6.29
Rot. Bonds22

About [3-[benzyl-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl]amino]-2-hydroxypropyl] 2,2-dimethyloctanoate

[3-[benzyl-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl]amino]-2-hydroxypropyl] 2,2-dimethyloctanoate (PubChem CID 57370546) has the molecular formula C33H57NO6 and a molecular weight of 563.82 g/mol. Its IUPAC name is [3-[benzyl-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl]amino]-2-hydroxypropyl] 2,2-dimethyloctanoate.

Molecular Properties

Compound Name[3-[benzyl-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl]amino]-2-hydroxypropyl] 2,2-dimethyloctanoate
PubChem CID57370546
Molecular FormulaC33H57NO6
Molecular Weight563.82 g/mol
Exact Mass563.42
IUPAC Name[3-[benzyl-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl]amino]-2-hydroxypropyl] 2,2-dimethyloctanoate
SMILESCCCCCCC(C)(C)C(=O)OCC(O)CN(Cc1ccccc1)CC(O)COC(=O)C(C)(C)CCCCCC
InChIInChI=1S/C33H57NO6/c1-7-9-11-16-20-32(3,4)30(37)39-25-28(35)23-34(22-27-18-14-13-15-19-27)24-29(36)26-40-31(38)33(5,6)21-17-12-10-8-2/h13-15,18-19,28-29,35-36H,7-12,16-17,20-26H2,1-6H3
InChIKeyXIGOSJBUBGZVSV-UHFFFAOYSA-N
XLogP6.29
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.82
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[benzyl-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl]amino]-2-hydroxypropyl] 2,2-dimethyloctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[benzyl-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl]amino]-2-hydroxypropyl] 2,2-dimethyloctanoate?
The IUPAC name of [3-[benzyl-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl]amino]-2-hydroxypropyl] 2,2-dimethyloctanoate (CID 57370546) is [3-[benzyl-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl]amino]-2-hydroxypropyl] 2,2-dimethyloctanoate.
What is the SMILES notation for [3-[benzyl-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl]amino]-2-hydroxypropyl] 2,2-dimethyloctanoate?
The canonical SMILES for [3-[benzyl-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl]amino]-2-hydroxypropyl] 2,2-dimethyloctanoate is CCCCCCC(C)(C)C(=O)OCC(O)CN(Cc1ccccc1)CC(O)COC(=O)C(C)(C)CCCCCC.
What is the InChIKey of [3-[benzyl-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl]amino]-2-hydroxypropyl] 2,2-dimethyloctanoate?
The InChIKey is XIGOSJBUBGZVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57NO6/c1-7-9-11-16-20-32(3,4)30(37)39-25-28(35)23-34(22-27-18-14-13-15-19-27)24-29(36)26-40-31(38)33(5,6)21-17-12-10-8-2/h13-15,18-19,28-29,35-36H,7-12,16-17,20-26H2,1-6H3.
What are the key properties of [3-[benzyl-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl]amino]-2-hydroxypropyl] 2,2-dimethyloctanoate?
[3-[benzyl-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl]amino]-2-hydroxypropyl] 2,2-dimethyloctanoate has a molecular weight of 563.82 g/mol, XLogP of 6.29, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[benzyl-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl]amino]-2-hydroxypropyl] 2,2-dimethyloctanoate is sourced from PubChem (CID 57370546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).