4-(2-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate

C49H95NO7 — CID 133009632

IUPAC4-(2-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C49H95NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-48(52)57-45(43-55-42-41-46(49(53)54)50(3,4)5)44-56-47(51)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h45-46H,6-44H2,1-5H3
InChIKeyZIHWSDFCZLFRIU-UHFFFAOYSA-N
MW810.30 g/mol
LogP12.37
Rot. Bonds45

About 4-(2-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate

4-(2-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate (PubChem CID 133009632) has the molecular formula C49H95NO7 and a molecular weight of 810.30 g/mol. Its IUPAC name is 4-(2-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name4-(2-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
PubChem CID133009632
Molecular FormulaC49H95NO7
Molecular Weight810.30 g/mol
Exact Mass809.71
IUPAC Name4-(2-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C49H95NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-48(52)57-45(43-55-42-41-46(49(53)54)50(3,4)5)44-56-47(51)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h45-46H,6-44H2,1-5H3
InChIKeyZIHWSDFCZLFRIU-UHFFFAOYSA-N
XLogP12.37
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.30
LogP ≤ 512.37
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'}

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Related Compounds

4-(3-decanoyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133007216
4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133002492
4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133007274
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-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The IUPAC name of 4-(2-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate (CID 133009632) is 4-(2-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 4-(2-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for 4-(2-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 4-(2-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The InChIKey is ZIHWSDFCZLFRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H95NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-48(52)57-45(43-55-42-41-46(49(53)54)50(3,4)5)44-56-47(51)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h45-46H,6-44H2,1-5H3.
What are the key properties of 4-(2-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
4-(2-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate has a molecular weight of 810.30 g/mol, XLogP of 12.37, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 133009632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).