5-aminopentyl 2-(2-oxobutyl)icosyl hydrogen phosphate

C29H60NO5P — CID 56980622

IUPAC5-aminopentyl 2-(2-oxobutyl)icosyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC(COP(=O)(O)OCCCCCN)CC(=O)CC
InChIInChI=1S/C29H60NO5P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-28(26-29(31)4-2)27-35-36(32,33)34-25-22-19-21-24-30/h28H,3-27,30H2,1-2H3,(H,32,33)
InChIKeyBYDCNLJSQSOBNY-UHFFFAOYSA-N
MW533.78 g/mol
LogP8.89
Rot. Bonds29

About 5-aminopentyl 2-(2-oxobutyl)icosyl hydrogen phosphate

5-aminopentyl 2-(2-oxobutyl)icosyl hydrogen phosphate (PubChem CID 56980622) has the molecular formula C29H60NO5P and a molecular weight of 533.78 g/mol. Its IUPAC name is 5-aminopentyl 2-(2-oxobutyl)icosyl hydrogen phosphate.

Molecular Properties

Compound Name5-aminopentyl 2-(2-oxobutyl)icosyl hydrogen phosphate
PubChem CID56980622
Molecular FormulaC29H60NO5P
Molecular Weight533.78 g/mol
Exact Mass533.42
IUPAC Name5-aminopentyl 2-(2-oxobutyl)icosyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC(COP(=O)(O)OCCCCCN)CC(=O)CC
InChIInChI=1S/C29H60NO5P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-28(26-29(31)4-2)27-35-36(32,33)34-25-22-19-21-24-30/h28H,3-27,30H2,1-2H3,(H,32,33)
InChIKeyBYDCNLJSQSOBNY-UHFFFAOYSA-N
XLogP8.89
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.78
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-aminohexyl hexadecyl hydrogen phosphate
CID 71341995
bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine
CID 175403528
butyl hexyl hydrogen phosphate;dodecan-1-amine
CID 175403513
bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
2-ethylhexyl 8-methylnonyl hydrogen phosphate
CID 174470689
bis(2-ethylhexyl) hydrogen phosphate;octadec-9-en-1-amine
CID 3034854
didecyl hydrogen phosphate;dodecane-1,1-diamine
CID 173350501
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
decyl propyl hydrogen phosphate
CID 87587050

Frequently Asked Questions

What is the IUPAC name of 5-aminopentyl 2-(2-oxobutyl)icosyl hydrogen phosphate?
The IUPAC name of 5-aminopentyl 2-(2-oxobutyl)icosyl hydrogen phosphate (CID 56980622) is 5-aminopentyl 2-(2-oxobutyl)icosyl hydrogen phosphate.
What is the SMILES notation for 5-aminopentyl 2-(2-oxobutyl)icosyl hydrogen phosphate?
The canonical SMILES for 5-aminopentyl 2-(2-oxobutyl)icosyl hydrogen phosphate is CCCCCCCCCCCCCCCCCCC(COP(=O)(O)OCCCCCN)CC(=O)CC.
What is the InChIKey of 5-aminopentyl 2-(2-oxobutyl)icosyl hydrogen phosphate?
The InChIKey is BYDCNLJSQSOBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60NO5P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-28(26-29(31)4-2)27-35-36(32,33)34-25-22-19-21-24-30/h28H,3-27,30H2,1-2H3,(H,32,33).
What are the key properties of 5-aminopentyl 2-(2-oxobutyl)icosyl hydrogen phosphate?
5-aminopentyl 2-(2-oxobutyl)icosyl hydrogen phosphate has a molecular weight of 533.78 g/mol, XLogP of 8.89, 29 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminopentyl 2-(2-oxobutyl)icosyl hydrogen phosphate is sourced from PubChem (CID 56980622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).