hexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate

C22H46NO4P — CID 23641768

IUPAChexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OCCN1CCCC1
InChIInChI=1S/C22H46NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-26-28(24,25)27-22-20-23-18-15-16-19-23/h2-22H2,1H3,(H,24,25)
InChIKeyBOCIUCMXQWAQRH-UHFFFAOYSA-N
MW419.59 g/mol
LogP6.70
Rot. Bonds20

About hexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate

hexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate (PubChem CID 23641768) has the molecular formula C22H46NO4P and a molecular weight of 419.59 g/mol. Its IUPAC name is hexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate.

Molecular Properties

Compound Namehexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate
PubChem CID23641768
Molecular FormulaC22H46NO4P
Molecular Weight419.59 g/mol
Exact Mass419.32
IUPAC Namehexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OCCN1CCCC1
InChIInChI=1S/C22H46NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-26-28(24,25)27-22-20-23-18-15-16-19-23/h2-22H2,1H3,(H,24,25)
InChIKeyBOCIUCMXQWAQRH-UHFFFAOYSA-N
XLogP6.70
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate?
The IUPAC name of hexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate (CID 23641768) is hexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate.
What is the SMILES notation for hexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate?
The canonical SMILES for hexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate is CCCCCCCCCCCCCCCCOP(=O)(O)OCCN1CCCC1.
What is the InChIKey of hexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate?
The InChIKey is BOCIUCMXQWAQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-26-28(24,25)27-22-20-23-18-15-16-19-23/h2-22H2,1H3,(H,24,25).
What are the key properties of hexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate?
hexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate has a molecular weight of 419.59 g/mol, XLogP of 6.70, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate is sourced from PubChem (CID 23641768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).