[2-[[(21Z,24Z)-dotriaconta-21,24-dienoyl]amino]-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate

C68H135N2O6P — CID 164503135

IUPAC[2-[[(21Z,24Z)-dotriaconta-21,24-dienoyl]amino]-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C68H135N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-35-36-38-40-42-44-46-48-50-52-54-56-58-60-62-68(72)69-66(65-76-77(73,74)75-64-63-70(3,4)5)67(71)61-59-57-55-53-51-49-47-45-43-41-39-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24,26,66-67,71H,6-17,19,21-23,25,27-65H2,1-5H3,(H-,69,72,73,74)/b20-18-,26-24-
InChIKeyZLMCUEUYEZEITR-UJTOJERFSA-N
MW1107.81 g/mol
LogP20.87
Rot. Bonds64

About [2-[[(21Z,24Z)-dotriaconta-21,24-dienoyl]amino]-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[[(21Z,24Z)-dotriaconta-21,24-dienoyl]amino]-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164503135) has the molecular formula C68H135N2O6P and a molecular weight of 1107.81 g/mol. Its IUPAC name is [2-[[(21Z,24Z)-dotriaconta-21,24-dienoyl]amino]-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-[[(21Z,24Z)-dotriaconta-21,24-dienoyl]amino]-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID164503135
Molecular FormulaC68H135N2O6P
Molecular Weight1107.81 g/mol
Exact Mass1107.01
IUPAC Name[2-[[(21Z,24Z)-dotriaconta-21,24-dienoyl]amino]-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C68H135N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-35-36-38-40-42-44-46-48-50-52-54-56-58-60-62-68(72)69-66(65-76-77(73,74)75-64-63-70(3,4)5)67(71)61-59-57-55-53-51-49-47-45-43-41-39-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24,26,66-67,71H,6-17,19,21-23,25,27-65H2,1-5H3,(H-,69,72,73,74)/b20-18-,26-24-
InChIKeyZLMCUEUYEZEITR-UJTOJERFSA-N
XLogP20.87
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds64
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.81
LogP ≤ 520.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138210052
[(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134747170
[(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134736652
[3-hydroxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164504165
[2-[[(24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-24,27,30,33,36,39-hexaenoyl]amino]-3-hydroxytridecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164507725
[3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138165665
[2-[[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoyl]amino]-3-hydroxyicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164502228
[3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]tetratriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164506582
[3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]tetracosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138226008
[3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138136695
[2-[[(Z)-docos-11-enoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138223472
[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]heptacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138201700

Frequently Asked Questions

What is the IUPAC name of [2-[[(21Z,24Z)-dotriaconta-21,24-dienoyl]amino]-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-[[(21Z,24Z)-dotriaconta-21,24-dienoyl]amino]-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164503135) is [2-[[(21Z,24Z)-dotriaconta-21,24-dienoyl]amino]-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-[[(21Z,24Z)-dotriaconta-21,24-dienoyl]amino]-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-[[(21Z,24Z)-dotriaconta-21,24-dienoyl]amino]-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-[[(21Z,24Z)-dotriaconta-21,24-dienoyl]amino]-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZLMCUEUYEZEITR-UJTOJERFSA-N. The full InChI is InChI=1S/C68H135N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-35-36-38-40-42-44-46-48-50-52-54-56-58-60-62-68(72)69-66(65-76-77(73,74)75-64-63-70(3,4)5)67(71)61-59-57-55-53-51-49-47-45-43-41-39-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24,26,66-67,71H,6-17,19,21-23,25,27-65H2,1-5H3,(H-,69,72,73,74)/b20-18-,26-24-.
What are the key properties of [2-[[(21Z,24Z)-dotriaconta-21,24-dienoyl]amino]-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-[[(21Z,24Z)-dotriaconta-21,24-dienoyl]amino]-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1107.81 g/mol, XLogP of 20.87, 64 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(21Z,24Z)-dotriaconta-21,24-dienoyl]amino]-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164503135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).