2-(1-methylpyrrol-1-ium-1-yl)ethyl octadecyl phosphate

C25H48NO4P — CID 58922708

IUPAC2-(1-methylpyrrol-1-ium-1-yl)ethyl octadecyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)C=CC=C1
InChIInChI=1S/C25H48NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-29-31(27,28)30-25-23-26(2)21-18-19-22-26/h18-19,21-22H,3-17,20,23-25H2,1-2H3
InChIKeyGZAVOBCTRGRZGG-UHFFFAOYSA-N
MW457.64 g/mol
LogP7.24
Rot. Bonds22

About 2-(1-methylpyrrol-1-ium-1-yl)ethyl octadecyl phosphate

2-(1-methylpyrrol-1-ium-1-yl)ethyl octadecyl phosphate (PubChem CID 58922708) has the molecular formula C25H48NO4P and a molecular weight of 457.64 g/mol. Its IUPAC name is 2-(1-methylpyrrol-1-ium-1-yl)ethyl octadecyl phosphate.

Molecular Properties

Compound Name2-(1-methylpyrrol-1-ium-1-yl)ethyl octadecyl phosphate
PubChem CID58922708
Molecular FormulaC25H48NO4P
Molecular Weight457.64 g/mol
Exact Mass457.33
IUPAC Name2-(1-methylpyrrol-1-ium-1-yl)ethyl octadecyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)C=CC=C1
InChIInChI=1S/C25H48NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-29-31(27,28)30-25-23-26(2)21-18-19-22-26/h18-19,21-22H,3-17,20,23-25H2,1-2H3
InChIKeyGZAVOBCTRGRZGG-UHFFFAOYSA-N
XLogP7.24
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipentyl phosphate;nickel(2+)
CID 22743882
diicosyl phosphate
CID 21219883
zinc bis(dinonyl phosphate)
CID 87237924
disodium bis(dioctadecyl phosphate)
CID 172826116
chromium(2+);dihexyl phosphate
CID 18626712
beryllium bis(dihexadecyl phosphate)
CID 102241208
azanium didecyl phosphate
CID 157179907
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
potassium dodecyl octyl phosphate
CID 175269895
calcium bis(dihexyl phosphate)
CID 159957382
bis(dioctyl phosphate);oxotitanium(2+)
CID 139722402
sodium butyl decyl phosphate
CID 174997110

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrol-1-ium-1-yl)ethyl octadecyl phosphate?
The IUPAC name of 2-(1-methylpyrrol-1-ium-1-yl)ethyl octadecyl phosphate (CID 58922708) is 2-(1-methylpyrrol-1-ium-1-yl)ethyl octadecyl phosphate.
What is the SMILES notation for 2-(1-methylpyrrol-1-ium-1-yl)ethyl octadecyl phosphate?
The canonical SMILES for 2-(1-methylpyrrol-1-ium-1-yl)ethyl octadecyl phosphate is CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)C=CC=C1.
What is the InChIKey of 2-(1-methylpyrrol-1-ium-1-yl)ethyl octadecyl phosphate?
The InChIKey is GZAVOBCTRGRZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-29-31(27,28)30-25-23-26(2)21-18-19-22-26/h18-19,21-22H,3-17,20,23-25H2,1-2H3.
What are the key properties of 2-(1-methylpyrrol-1-ium-1-yl)ethyl octadecyl phosphate?
2-(1-methylpyrrol-1-ium-1-yl)ethyl octadecyl phosphate has a molecular weight of 457.64 g/mol, XLogP of 7.24, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrol-1-ium-1-yl)ethyl octadecyl phosphate is sourced from PubChem (CID 58922708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).