3-[2-(3-hydroxypropoxycarbonyloxymethyl)-3-[2-[[2-(3-hydroxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium

C43H70N2O20+2 — CID 58311958

IUPAC3-[2-(3-hydroxypropoxycarbonyloxymethyl)-3-[2-[[2-(3-hydroxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium
SMILESCC(COC(=O)OCCCO)(COC(=O)OCC(COC(=O)OCC(C)(COC(=O)OCCCO)C(=O)OCCC[N+](C)(C)C)C(=O)OCc1ccccc1)C(=O)OCCC[N+](C)(C)C
InChIInChI=1S/C43H70N2O20/c1-42(29-62-38(51)57-24-14-20-46,36(49)55-22-12-18-44(3,4)5)31-64-40(53)60-27-34(35(48)59-26-33-16-10-9-11-17-33)28-61-41(54)65-32-43(2,30-63-39(52)58-25-15-21-47)37(50)56-23-13-19-45(6,7)8/h9-11,16-17,34,46-47H,12-15,18-32H2,1-8H3/q+2
InChIKeyBAHPECMOOFDPEL-UHFFFAOYSA-N
MW935.03 g/mol
LogP3.02
Rot. Bonds31

About 3-[2-(3-hydroxypropoxycarbonyloxymethyl)-3-[2-[[2-(3-hydroxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium

3-[2-(3-hydroxypropoxycarbonyloxymethyl)-3-[2-[[2-(3-hydroxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium (PubChem CID 58311958) has the molecular formula C43H70N2O20+2 and a molecular weight of 935.03 g/mol. Its IUPAC name is 3-[2-(3-hydroxypropoxycarbonyloxymethyl)-3-[2-[[2-(3-hydroxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium.

Molecular Properties

Compound Name3-[2-(3-hydroxypropoxycarbonyloxymethyl)-3-[2-[[2-(3-hydroxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium
PubChem CID58311958
Molecular FormulaC43H70N2O20+2
Molecular Weight935.03 g/mol
Exact Mass934.45
IUPAC Name3-[2-(3-hydroxypropoxycarbonyloxymethyl)-3-[2-[[2-(3-hydroxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium
SMILESCC(COC(=O)OCCCO)(COC(=O)OCC(COC(=O)OCC(C)(COC(=O)OCCCO)C(=O)OCCC[N+](C)(C)C)C(=O)OCc1ccccc1)C(=O)OCCC[N+](C)(C)C
InChIInChI=1S/C43H70N2O20/c1-42(29-62-38(51)57-24-14-20-46,36(49)55-22-12-18-44(3,4)5)31-64-40(53)60-27-34(35(48)59-26-33-16-10-9-11-17-33)28-61-41(54)65-32-43(2,30-63-39(52)58-25-15-21-47)37(50)56-23-13-19-45(6,7)8/h9-11,16-17,34,46-47H,12-15,18-32H2,1-8H3/q+2
InChIKeyBAHPECMOOFDPEL-UHFFFAOYSA-N
XLogP3.02
TPSA261.48 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.03
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide
CID 157419579
3-[2-[[(2S)-3-[(2R)-2-acetyloxypropanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[2-[[2-[[(2R)-2-[(2R)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium
CID 88981439
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944
benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
CID 58312474
benzyl 2-hydroxyethyl carbonate
CID 139815197
(3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate
CID 59608843
3-chloropropyl 2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-(3-chloropropoxy)-2-methyl-3-oxopropoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoate;3-chloropropyl 2-[[2-[[3-(3-chloropropoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;ethane;sulfane
CID 161298844
3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid
CID 177101859
benzyl 2-butylhexanoate
CID 175287311
10-oxo-10-(phenylmethoxycarbonyloxymethoxy)-9-(phenylmethoxycarbonyloxymethyl)decanoic acid
CID 69026786
5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 146490223
4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate
CID 121340253

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxypropoxycarbonyloxymethyl)-3-[2-[[2-(3-hydroxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium?
The IUPAC name of 3-[2-(3-hydroxypropoxycarbonyloxymethyl)-3-[2-[[2-(3-hydroxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium (CID 58311958) is 3-[2-(3-hydroxypropoxycarbonyloxymethyl)-3-[2-[[2-(3-hydroxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium.
What is the SMILES notation for 3-[2-(3-hydroxypropoxycarbonyloxymethyl)-3-[2-[[2-(3-hydroxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium?
The canonical SMILES for 3-[2-(3-hydroxypropoxycarbonyloxymethyl)-3-[2-[[2-(3-hydroxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium is CC(COC(=O)OCCCO)(COC(=O)OCC(COC(=O)OCC(C)(COC(=O)OCCCO)C(=O)OCCC[N+](C)(C)C)C(=O)OCc1ccccc1)C(=O)OCCC[N+](C)(C)C.
What is the InChIKey of 3-[2-(3-hydroxypropoxycarbonyloxymethyl)-3-[2-[[2-(3-hydroxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium?
The InChIKey is BAHPECMOOFDPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70N2O20/c1-42(29-62-38(51)57-24-14-20-46,36(49)55-22-12-18-44(3,4)5)31-64-40(53)60-27-34(35(48)59-26-33-16-10-9-11-17-33)28-61-41(54)65-32-43(2,30-63-39(52)58-25-15-21-47)37(50)56-23-13-19-45(6,7)8/h9-11,16-17,34,46-47H,12-15,18-32H2,1-8H3/q+2.
What are the key properties of 3-[2-(3-hydroxypropoxycarbonyloxymethyl)-3-[2-[[2-(3-hydroxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium?
3-[2-(3-hydroxypropoxycarbonyloxymethyl)-3-[2-[[2-(3-hydroxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium has a molecular weight of 935.03 g/mol, XLogP of 3.02, 31 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxypropoxycarbonyloxymethyl)-3-[2-[[2-(3-hydroxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium is sourced from PubChem (CID 58311958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).