2,3-bis[[10-[(3S)-3,7-dimethyloct-6-enoxy]-10-oxodecanoyl]oxy]propyl-trimethylazanium;methyl sulfate

C47H87NO12S — CID 172627016

IUPAC2,3-bis[[10-[(3S)-3,7-dimethyloct-6-enoxy]-10-oxodecanoyl]oxy]propyl-trimethylazanium;methyl sulfate
SMILESCC(C)=CCC[C@H](C)CCOC(=O)CCCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCCCC(=O)OCC[C@@H](C)CCC=C(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C46H84NO8.CH4O4S/c1-38(2)24-22-26-40(5)32-34-52-43(48)28-18-14-10-11-16-20-30-45(50)54-37-42(36-47(7,8)9)55-46(51)31-21-17-13-12-15-19-29-44(49)53-35-33-41(6)27-23-25-39(3)4;1-5-6(2,3)4/h24-25,40-42H,10-23,26-37H2,1-9H3;1H3,(H,2,3,4)/q+1;/p-1/t40-,41-,42?;/m0./s1
InChIKeyMGAVPUXEPMADSJ-BFAHYHRMSA-M
MW890.27 g/mol
LogP10.11
Rot. Bonds36

About 2,3-bis[[10-[(3S)-3,7-dimethyloct-6-enoxy]-10-oxodecanoyl]oxy]propyl-trimethylazanium;methyl sulfate

2,3-bis[[10-[(3S)-3,7-dimethyloct-6-enoxy]-10-oxodecanoyl]oxy]propyl-trimethylazanium;methyl sulfate (PubChem CID 172627016) has the molecular formula C47H87NO12S and a molecular weight of 890.27 g/mol. Its IUPAC name is 2,3-bis[[10-[(3S)-3,7-dimethyloct-6-enoxy]-10-oxodecanoyl]oxy]propyl-trimethylazanium;methyl sulfate.

Molecular Properties

Compound Name2,3-bis[[10-[(3S)-3,7-dimethyloct-6-enoxy]-10-oxodecanoyl]oxy]propyl-trimethylazanium;methyl sulfate
PubChem CID172627016
Molecular FormulaC47H87NO12S
Molecular Weight890.27 g/mol
Exact Mass889.59
IUPAC Name2,3-bis[[10-[(3S)-3,7-dimethyloct-6-enoxy]-10-oxodecanoyl]oxy]propyl-trimethylazanium;methyl sulfate
SMILESCC(C)=CCC[C@H](C)CCOC(=O)CCCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCCCC(=O)OCC[C@@H](C)CCC=C(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C46H84NO8.CH4O4S/c1-38(2)24-22-26-40(5)32-34-52-43(48)28-18-14-10-11-16-20-30-45(50)54-37-42(36-47(7,8)9)55-46(51)31-21-17-13-12-15-19-29-44(49)53-35-33-41(6)27-23-25-39(3)4;1-5-6(2,3)4/h24-25,40-42H,10-23,26-37H2,1-9H3;1H3,(H,2,3,4)/q+1;/p-1/t40-,41-,42?;/m0./s1
InChIKeyMGAVPUXEPMADSJ-BFAHYHRMSA-M
XLogP10.11
TPSA171.63 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.27
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3-bis[[10-[(3S)-3,7-dimethyloct-6-enoxy]-10-oxodecanoyl]oxy]propyl-trimethylazanium;methyl sulfate with MolForge

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Related Compounds

1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676
3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate
CID 176916997
2,3-di(hexadecanoyloxy)propyl-trimethylazanium
CID 10232615
2,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propyl-trimethylazanium;methyl sulfate
CID 10121875
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;methanesulfonic acid
CID 123134314
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
CID 91695173
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
CID 166747683
3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961380
3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961232
3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961320

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[10-[(3S)-3,7-dimethyloct-6-enoxy]-10-oxodecanoyl]oxy]propyl-trimethylazanium;methyl sulfate?
The IUPAC name of 2,3-bis[[10-[(3S)-3,7-dimethyloct-6-enoxy]-10-oxodecanoyl]oxy]propyl-trimethylazanium;methyl sulfate (CID 172627016) is 2,3-bis[[10-[(3S)-3,7-dimethyloct-6-enoxy]-10-oxodecanoyl]oxy]propyl-trimethylazanium;methyl sulfate.
What is the SMILES notation for 2,3-bis[[10-[(3S)-3,7-dimethyloct-6-enoxy]-10-oxodecanoyl]oxy]propyl-trimethylazanium;methyl sulfate?
The canonical SMILES for 2,3-bis[[10-[(3S)-3,7-dimethyloct-6-enoxy]-10-oxodecanoyl]oxy]propyl-trimethylazanium;methyl sulfate is CC(C)=CCC[C@H](C)CCOC(=O)CCCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCCCC(=O)OCC[C@@H](C)CCC=C(C)C.COS(=O)(=O)[O-].
What is the InChIKey of 2,3-bis[[10-[(3S)-3,7-dimethyloct-6-enoxy]-10-oxodecanoyl]oxy]propyl-trimethylazanium;methyl sulfate?
The InChIKey is MGAVPUXEPMADSJ-BFAHYHRMSA-M. The full InChI is InChI=1S/C46H84NO8.CH4O4S/c1-38(2)24-22-26-40(5)32-34-52-43(48)28-18-14-10-11-16-20-30-45(50)54-37-42(36-47(7,8)9)55-46(51)31-21-17-13-12-15-19-29-44(49)53-35-33-41(6)27-23-25-39(3)4;1-5-6(2,3)4/h24-25,40-42H,10-23,26-37H2,1-9H3;1H3,(H,2,3,4)/q+1;/p-1/t40-,41-,42?;/m0./s1.
What are the key properties of 2,3-bis[[10-[(3S)-3,7-dimethyloct-6-enoxy]-10-oxodecanoyl]oxy]propyl-trimethylazanium;methyl sulfate?
2,3-bis[[10-[(3S)-3,7-dimethyloct-6-enoxy]-10-oxodecanoyl]oxy]propyl-trimethylazanium;methyl sulfate has a molecular weight of 890.27 g/mol, XLogP of 10.11, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[10-[(3S)-3,7-dimethyloct-6-enoxy]-10-oxodecanoyl]oxy]propyl-trimethylazanium;methyl sulfate is sourced from PubChem (CID 172627016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).