2-[hydroxy-[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]triacontoxy]phosphoryl]oxyethyl-trimethylazanium

C60H122N2O6P+ — CID 138233145

IUPAC2-[hydroxy-[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]triacontoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H121N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-35-37-39-41-43-45-47-49-51-53-59(63)58(57-68-69(65,66)67-56-55-62(3,4)5)61-60(64)54-52-50-48-46-44-42-40-38-36-34-29-27-25-23-21-19-17-15-13-11-9-7-2/h34,36,58-59,63H,6-33,35,37-57H2,1-5H3,(H-,61,64,65,66)/p+1/b36-34-
InChIKeyPAOVWRYYEJQYNF-ZSWXBHCYSA-O
MW998.62 g/mol
LogP18.60
Rot. Bonds57

About 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]triacontoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]triacontoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138233145) has the molecular formula C60H122N2O6P+ and a molecular weight of 998.62 g/mol. Its IUPAC name is 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]triacontoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]triacontoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID138233145
Molecular FormulaC60H122N2O6P+
Molecular Weight998.62 g/mol
Exact Mass997.90
IUPAC Name2-[hydroxy-[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]triacontoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C60H121N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-35-37-39-41-43-45-47-49-51-53-59(63)58(57-68-69(65,66)67-56-55-62(3,4)5)61-60(64)54-52-50-48-46-44-42-40-38-36-34-29-27-25-23-21-19-17-15-13-11-9-7-2/h34,36,58-59,63H,6-33,35,37-57H2,1-5H3,(H-,61,64,65,66)/p+1/b36-34-
InChIKeyPAOVWRYYEJQYNF-ZSWXBHCYSA-O
XLogP18.60
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds57
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.62
LogP ≤ 518.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]triacontoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[[(E,2S,3R)-2-[[(E)-hexacos-17-enoyl]amino]-3-hydroxynonadec-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134765380
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]docos-8-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134756403
2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134720482
2-[[2-[[(Z)-docos-11-enoyl]amino]-3-hydroxytetradecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138271042
2-[[(E,2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134753573
2-[hydroxy-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]tetracosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138271430
2-[hydroxy-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138300825
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134727399
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)hexadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719992
2-[[(2S,3R)-2-[[(E)-hexacos-17-enoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134760256
2-[hydroxy-[3-hydroxy-2-[[(Z)-tricos-11-enoyl]amino]octacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138208179
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134779503

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]triacontoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]triacontoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138233145) is 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]triacontoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]triacontoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]triacontoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]triacontoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is PAOVWRYYEJQYNF-ZSWXBHCYSA-O. The full InChI is InChI=1S/C60H121N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-35-37-39-41-43-45-47-49-51-53-59(63)58(57-68-69(65,66)67-56-55-62(3,4)5)61-60(64)54-52-50-48-46-44-42-40-38-36-34-29-27-25-23-21-19-17-15-13-11-9-7-2/h34,36,58-59,63H,6-33,35,37-57H2,1-5H3,(H-,61,64,65,66)/p+1/b36-34-.
What are the key properties of 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]triacontoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]triacontoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 998.62 g/mol, XLogP of 18.60, 57 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]triacontoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138233145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).