19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium

C44H87NO9P+ — CID 173499910

IUPAC19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(O)(C(=O)CCCCCCCC=CCCCCCCCC)C(O)CO.C[N+](C)(C)CCOP(=O)(O)O
InChIInChI=1S/C39H72O5.C5H14NO4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)39(44,38(43)35-40)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6(2,3)4-5-10-11(7,8)9/h17-20,38,40,43-44H,3-16,21-35H2,1-2H3;4-5H2,1-3H3,(H-,7,8,9)/p+1
InChIKeyUSQGBGJIJRDWJN-UHFFFAOYSA-O
MW805.15 g/mol
LogP10.09
Rot. Bonds38

About 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium

19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium (PubChem CID 173499910) has the molecular formula C44H87NO9P+ and a molecular weight of 805.15 g/mol. Its IUPAC name is 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium.

Molecular Properties

Compound Name19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium
PubChem CID173499910
Molecular FormulaC44H87NO9P+
Molecular Weight805.15 g/mol
Exact Mass804.61
IUPAC Name19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(O)(C(=O)CCCCCCCC=CCCCCCCCC)C(O)CO.C[N+](C)(C)CCOP(=O)(O)O
InChIInChI=1S/C39H72O5.C5H14NO4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)39(44,38(43)35-40)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6(2,3)4-5-10-11(7,8)9/h17-20,38,40,43-44H,3-16,21-35H2,1-2H3;4-5H2,1-3H3,(H-,7,8,9)/p+1
InChIKeyUSQGBGJIJRDWJN-UHFFFAOYSA-O
XLogP10.09
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.15
LogP ≤ 510.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium with MolForge

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Related Compounds

2-[[(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 54179134
2-[19-(1,2-dihydroxyethyl)heptatriaconta-9,28-dien-19-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 123741852
(2S,3S,9Z,12Z,15Z)-1,2,3-trihydroxy-3-tritylhenicosa-9,12,15-trien-4-one;2-(trimethylazaniumyl)ethyl hydrogen phosphate
CID 69116643
9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione
CID 22880298
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
2-[hydroxy-[(2R)-2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313986
2-[hydroxy-[2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313987
2-[[3-[(Z)-heptadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138204502
2-[[(2R)-3-[(Z)-heptadec-10-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 42607443
2-[hydroxy-[(2R)-2-hydroxy-3-icos-13-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 163188127
2-[(9Z,29Z)-20-hydroxy-20-(hydroxymethyl)-18,21-dioxooctatriaconta-9,29-dien-19-yl]oxyethyl-trimethylazanium
CID 87205328
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779461

Frequently Asked Questions

What is the IUPAC name of 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium?
The IUPAC name of 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium (CID 173499910) is 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium.
What is the SMILES notation for 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium?
The canonical SMILES for 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium is CCCCCCCCC=CCCCCCCCC(=O)C(O)(C(=O)CCCCCCCC=CCCCCCCCC)C(O)CO.C[N+](C)(C)CCOP(=O)(O)O.
What is the InChIKey of 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium?
The InChIKey is USQGBGJIJRDWJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H72O5.C5H14NO4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)39(44,38(43)35-40)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6(2,3)4-5-10-11(7,8)9/h17-20,38,40,43-44H,3-16,21-35H2,1-2H3;4-5H2,1-3H3,(H-,7,8,9)/p+1.
What are the key properties of 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium?
19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium has a molecular weight of 805.15 g/mol, XLogP of 10.09, 38 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium is sourced from PubChem (CID 173499910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).