2-[hydroxy-[12-(4-iodophenyl)octadecoxy]phosphoryl]oxyethyl-trimethylazanium

C29H54INO4P+ — CID 69003922

IUPAC2-[hydroxy-[12-(4-iodophenyl)octadecoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCC(CCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C)c1ccc(I)cc1
InChIInChI=1S/C29H53INO4P/c1-5-6-7-15-18-27(28-20-22-29(30)23-21-28)19-16-13-11-9-8-10-12-14-17-25-34-36(32,33)35-26-24-31(2,3)4/h20-23,27H,5-19,24-26H2,1-4H3/p+1
InChIKeyPWGOTBFEIURMMB-UHFFFAOYSA-O
MW638.63 g/mol
LogP9.09
Rot. Bonds23

About 2-[hydroxy-[12-(4-iodophenyl)octadecoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[12-(4-iodophenyl)octadecoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 69003922) has the molecular formula C29H54INO4P+ and a molecular weight of 638.63 g/mol. Its IUPAC name is 2-[hydroxy-[12-(4-iodophenyl)octadecoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[12-(4-iodophenyl)octadecoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID69003922
Molecular FormulaC29H54INO4P+
Molecular Weight638.63 g/mol
Exact Mass638.28
IUPAC Name2-[hydroxy-[12-(4-iodophenyl)octadecoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCC(CCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C)c1ccc(I)cc1
InChIInChI=1S/C29H53INO4P/c1-5-6-7-15-18-27(28-20-22-29(30)23-21-28)19-16-13-11-9-8-10-12-14-17-25-34-36(32,33)35-26-24-31(2,3)4/h20-23,27H,5-19,24-26H2,1-4H3/p+1
InChIKeyPWGOTBFEIURMMB-UHFFFAOYSA-O
XLogP9.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.63
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18471596
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 142741366
2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 174758014
2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 142741390
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 85060320
2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 13374476
2-[hydroxy(octadecoxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium
CID 164941050
decyl dodecyl hydrogen phosphate
CID 20810618

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[12-(4-iodophenyl)octadecoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[12-(4-iodophenyl)octadecoxy]phosphoryl]oxyethyl-trimethylazanium (CID 69003922) is 2-[hydroxy-[12-(4-iodophenyl)octadecoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[12-(4-iodophenyl)octadecoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[12-(4-iodophenyl)octadecoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCC(CCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C)c1ccc(I)cc1.
What is the InChIKey of 2-[hydroxy-[12-(4-iodophenyl)octadecoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is PWGOTBFEIURMMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H53INO4P/c1-5-6-7-15-18-27(28-20-22-29(30)23-21-28)19-16-13-11-9-8-10-12-14-17-25-34-36(32,33)35-26-24-31(2,3)4/h20-23,27H,5-19,24-26H2,1-4H3/p+1.
What are the key properties of 2-[hydroxy-[12-(4-iodophenyl)octadecoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[12-(4-iodophenyl)octadecoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 638.63 g/mol, XLogP of 9.09, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[12-(4-iodophenyl)octadecoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 69003922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).