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

C23H42INO4P+ — CID 18471596

IUPAC2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCCCCc1ccc(I)cc1
InChIInChI=1S/C23H41INO4P/c1-25(2,3)19-21-29-30(26,27)28-20-13-11-9-7-5-4-6-8-10-12-14-22-15-17-23(24)18-16-22/h15-18H,4-14,19-21H2,1-3H3/p+1
InChIKeyXTDZDZDPLJPWGO-UHFFFAOYSA-O
MW554.47 g/mol
LogP6.57
Rot. Bonds18

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

2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 18471596) has the molecular formula C23H42INO4P+ and a molecular weight of 554.47 g/mol. Its IUPAC name is 2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID18471596
Molecular FormulaC23H42INO4P+
Molecular Weight554.47 g/mol
Exact Mass554.19
IUPAC Name2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCCCCc1ccc(I)cc1
InChIInChI=1S/C23H41INO4P/c1-25(2,3)19-21-29-30(26,27)28-20-13-11-9-7-5-4-6-8-10-12-14-22-15-17-23(24)18-16-22/h15-18H,4-14,19-21H2,1-3H3/p+1
InChIKeyXTDZDZDPLJPWGO-UHFFFAOYSA-O
XLogP6.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.47
LogP ≤ 56.57
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'}

Analyze 2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[hydroxy-[12-(4-iodophenyl)octadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 69003922
2-[hydroxy-[4-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]butoxy]phosphoryl]oxyethyl-trimethylazanium
CID 102414878
2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 142741366
2-[18-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]octadecoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 121338717
18-(4-iodophenyl)octadecoxy-methylphosphinate
CID 58185125
18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11570943
2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 159797064
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 142741392
2-[[(2R)-2,3-bis[6-(4-hexylphenyl)hexanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101175099
2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 142741390

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium (CID 18471596) is 2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCCCCc1ccc(I)cc1.
What is the InChIKey of 2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is XTDZDZDPLJPWGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H41INO4P/c1-25(2,3)19-21-29-30(26,27)28-20-13-11-9-7-5-4-6-8-10-12-14-22-15-17-23(24)18-16-22/h15-18H,4-14,19-21H2,1-3H3/p+1.
What are the key properties of 2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 554.47 g/mol, XLogP of 6.57, 18 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)dodecoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 18471596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).