4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate

C36H69NO7 — CID 133002492

IUPAC4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCC
InChIInChI=1S/C36H69NO7/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-35(39)44-32(30-42-29-28-33(36(40)41)37(3,4)5)31-43-34(38)26-24-22-20-15-13-11-9-7-2/h32-33H,6-31H2,1-5H3
InChIKeyOGXWZIZDWNFCHL-UHFFFAOYSA-N
MW627.95 g/mol
LogP7.29
Rot. Bonds32

About 4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate

4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate (PubChem CID 133002492) has the molecular formula C36H69NO7 and a molecular weight of 627.95 g/mol. Its IUPAC name is 4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
PubChem CID133002492
Molecular FormulaC36H69NO7
Molecular Weight627.95 g/mol
Exact Mass627.51
IUPAC Name4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCC
InChIInChI=1S/C36H69NO7/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-35(39)44-32(30-42-29-28-33(36(40)41)37(3,4)5)31-43-34(38)26-24-22-20-15-13-11-9-7-2/h32-33H,6-31H2,1-5H3
InChIKeyOGXWZIZDWNFCHL-UHFFFAOYSA-N
XLogP7.29
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.95
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate with MolForge

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

Launch Full Analysis

Related Compounds

4-(3-decanoyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133007216
4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133007274
4-(2-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133009632
4-(3-hexadecanoyloxy-2-nonadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133006162
4-(3-hexanoyloxy-2-nonadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138278653
4-(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133003224
4-(2-nonadecanoyloxy-3-tetracosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133006262
4-(3-heptanoyloxy-2-hexacosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138217080
4-(2-heptadecanoyloxy-3-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133004322
4-(3-heptadecanoyloxy-2-tetradecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133001808
4-(2-decanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 132999814
4-(2-decanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 132999806

Frequently Asked Questions

What is the IUPAC name of 4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The IUPAC name of 4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate (CID 133002492) is 4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for 4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate is CCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCC.
What is the InChIKey of 4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The InChIKey is OGXWZIZDWNFCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H69NO7/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-35(39)44-32(30-42-29-28-33(36(40)41)37(3,4)5)31-43-34(38)26-24-22-20-15-13-11-9-7-2/h32-33H,6-31H2,1-5H3.
What are the key properties of 4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate has a molecular weight of 627.95 g/mol, XLogP of 7.29, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 133002492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).