2-[[3-dodecoxy-2-[10-(4-methyl-2-oxochromen-7-yl)sulfanyldecanoyloxy]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C40H67NO10PS+ — CID 102368639

IUPAC2-[[3-dodecoxy-2-[10-(4-methyl-2-oxochromen-7-yl)sulfanyldecanoyloxy]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCOC(=O)C(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCSc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C40H66NO10PS/c1-6-7-8-9-10-11-12-15-18-21-27-47-40(44)37(32-49-52(45,46)48-28-26-41(3,4)5)51-38(42)23-20-17-14-13-16-19-22-29-53-34-24-25-35-33(2)30-39(43)50-36(35)31-34/h24-25,30-31,37H,6-23,26-29,32H2,1-5H3/p+1
InChIKeyOACHQUYAVOMNIT-UHFFFAOYSA-O
MW785.01 g/mol
LogP9.53
Rot. Bonds31

About 2-[[3-dodecoxy-2-[10-(4-methyl-2-oxochromen-7-yl)sulfanyldecanoyloxy]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-dodecoxy-2-[10-(4-methyl-2-oxochromen-7-yl)sulfanyldecanoyloxy]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 102368639) has the molecular formula C40H67NO10PS+ and a molecular weight of 785.01 g/mol. Its IUPAC name is 2-[[3-dodecoxy-2-[10-(4-methyl-2-oxochromen-7-yl)sulfanyldecanoyloxy]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-dodecoxy-2-[10-(4-methyl-2-oxochromen-7-yl)sulfanyldecanoyloxy]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID102368639
Molecular FormulaC40H67NO10PS+
Molecular Weight785.01 g/mol
Exact Mass784.42
IUPAC Name2-[[3-dodecoxy-2-[10-(4-methyl-2-oxochromen-7-yl)sulfanyldecanoyloxy]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCOC(=O)C(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCSc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C40H66NO10PS/c1-6-7-8-9-10-11-12-15-18-21-27-47-40(44)37(32-49-52(45,46)48-28-26-41(3,4)5)51-38(42)23-20-17-14-13-16-19-22-29-53-34-24-25-35-33(2)30-39(43)50-36(35)31-34/h24-25,30-31,37H,6-23,26-29,32H2,1-5H3/p+1
InChIKeyOACHQUYAVOMNIT-UHFFFAOYSA-O
XLogP9.53
TPSA138.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.01
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(hexadecanoylamino)-4-methyl-2-oxochromen-7-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium chloride
CID 44612528
2-[(3-butanoyloxy-2-heptacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138242323
2-[(3-butanoyloxy-2-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138163867
2-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 129010139
2-[[(2R)-3-decanoyloxy-2-henicosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313004
2-[hydroxy-[(2R)-2-icosanoyloxy-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922968
2-[(2-dodecanoyloxy-3-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384239
2-[hydroxy-(3-tridecanoyloxy-2-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313059
2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719410
2-[hydroxy-[(2S)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172869023
2-[(3-dodecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313038
2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138285155

Frequently Asked Questions

What is the IUPAC name of 2-[[3-dodecoxy-2-[10-(4-methyl-2-oxochromen-7-yl)sulfanyldecanoyloxy]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[3-dodecoxy-2-[10-(4-methyl-2-oxochromen-7-yl)sulfanyldecanoyloxy]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 102368639) is 2-[[3-dodecoxy-2-[10-(4-methyl-2-oxochromen-7-yl)sulfanyldecanoyloxy]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-dodecoxy-2-[10-(4-methyl-2-oxochromen-7-yl)sulfanyldecanoyloxy]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[3-dodecoxy-2-[10-(4-methyl-2-oxochromen-7-yl)sulfanyldecanoyloxy]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCOC(=O)C(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCSc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 2-[[3-dodecoxy-2-[10-(4-methyl-2-oxochromen-7-yl)sulfanyldecanoyloxy]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is OACHQUYAVOMNIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H66NO10PS/c1-6-7-8-9-10-11-12-15-18-21-27-47-40(44)37(32-49-52(45,46)48-28-26-41(3,4)5)51-38(42)23-20-17-14-13-16-19-22-29-53-34-24-25-35-33(2)30-39(43)50-36(35)31-34/h24-25,30-31,37H,6-23,26-29,32H2,1-5H3/p+1.
What are the key properties of 2-[[3-dodecoxy-2-[10-(4-methyl-2-oxochromen-7-yl)sulfanyldecanoyloxy]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[3-dodecoxy-2-[10-(4-methyl-2-oxochromen-7-yl)sulfanyldecanoyloxy]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 785.01 g/mol, XLogP of 9.53, 31 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-dodecoxy-2-[10-(4-methyl-2-oxochromen-7-yl)sulfanyldecanoyloxy]-3-oxopropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 102368639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).