2-acetamidoethanesulfonic acid;2-acetyloxyethanesulfonic acid;benzene;3-methoxycarbonyloxypropane-1-sulfonic acid;4-methoxy-4-oxobutane-1-sulfonic acid;3-methoxypropane-1-sulfonic acid;methyl cyanate;2-methylsulfanylethanesulfonic acid;5-oxoheptane-1-sulfonic acid;pentane-1-sulfonic acid;triethyl(3-oxobutyl)azanium

C119H184N11O44S9+ — CID 159523183

IUPAC2-acetamidoethanesulfonic acid;2-acetyloxyethanesulfonic acid;benzene;3-methoxycarbonyloxypropane-1-sulfonic acid;4-methoxy-4-oxobutane-1-sulfonic acid;3-methoxypropane-1-sulfonic acid;methyl cyanate;2-methylsulfanylethanesulfonic acid;5-oxoheptane-1-sulfonic acid;pentane-1-sulfonic acid;triethyl(3-oxobutyl)azanium
SMILESCC(=O)NCCS(=O)(=O)O.CC(=O)OCCS(=O)(=O)O.CCC(=O)CCCCS(=O)(=O)O.CCCCCS(=O)(=O)O.CC[N+](CC)(CC)CCC(C)=O.COC#N.COC#N.COC#N.COC#N.COC#N.COC#N.COC#N.COC#N.COC#N.COC(=O)CCCS(=O)(=O)O.COC(=O)OCCCS(=O)(=O)O.COCCCS(=O)(=O)O.CSCCS(=O)(=O)O.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C10H22NO.C7H14O4S.9C6H6.C5H10O6S.C5H10O5S.C5H12O3S.C4H9NO4S.C4H8O5S.C4H10O4S.C3H8O3S2.9C2H3NO/c1-5-11(6-2,7-3)9-8-10(4)12;1-2-7(8)5-3-4-6-12(9,10)11;9*1-2-4-6-5-3-1;1-10-5(6)11-3-2-4-12(7,8)9;1-10-5(6)3-2-4-11(7,8)9;1-2-3-4-5-9(6,7)8;1-4(6)5-2-3-10(7,8)9;1-4(5)9-2-3-10(6,7)8;1-8-3-2-4-9(5,6)7;1-7-2-3-8(4,5)6;9*1-4-2-3/h5-9H2,1-4H3;2-6H2,1H3,(H,9,10,11);9*1-6H;2-4H2,1H3,(H,7,8,9);2-4H2,1H3,(H,7,8,9);2-5H2,1H3,(H,6,7,8);2-3H2,1H3,(H,5,6)(H,7,8,9);2-3H2,1H3,(H,6,7,8);2-4H2,1H3,(H,5,6,7);2-3H2,1H3,(H,4,5,6);9*1H3/q+1;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyIHFAJQLRHCFEKN-UHFFFAOYSA-N
MW2761.42 g/mol
LogP18.60
Rot. Bonds37

About 2-acetamidoethanesulfonic acid;2-acetyloxyethanesulfonic acid;benzene;3-methoxycarbonyloxypropane-1-sulfonic acid;4-methoxy-4-oxobutane-1-sulfonic acid;3-methoxypropane-1-sulfonic acid;methyl cyanate;2-methylsulfanylethanesulfonic acid;5-oxoheptane-1-sulfonic acid;pentane-1-sulfonic acid;triethyl(3-oxobutyl)azanium

2-acetamidoethanesulfonic acid;2-acetyloxyethanesulfonic acid;benzene;3-methoxycarbonyloxypropane-1-sulfonic acid;4-methoxy-4-oxobutane-1-sulfonic acid;3-methoxypropane-1-sulfonic acid;methyl cyanate;2-methylsulfanylethanesulfonic acid;5-oxoheptane-1-sulfonic acid;pentane-1-sulfonic acid;triethyl(3-oxobutyl)azanium (PubChem CID 159523183) has the molecular formula C119H184N11O44S9+ and a molecular weight of 2761.42 g/mol. Its IUPAC name is 2-acetamidoethanesulfonic acid;2-acetyloxyethanesulfonic acid;benzene;3-methoxycarbonyloxypropane-1-sulfonic acid;4-methoxy-4-oxobutane-1-sulfonic acid;3-methoxypropane-1-sulfonic acid;methyl cyanate;2-methylsulfanylethanesulfonic acid;5-oxoheptane-1-sulfonic acid;pentane-1-sulfonic acid;triethyl(3-oxobutyl)azanium.

Molecular Properties

Compound Name2-acetamidoethanesulfonic acid;2-acetyloxyethanesulfonic acid;benzene;3-methoxycarbonyloxypropane-1-sulfonic acid;4-methoxy-4-oxobutane-1-sulfonic acid;3-methoxypropane-1-sulfonic acid;methyl cyanate;2-methylsulfanylethanesulfonic acid;5-oxoheptane-1-sulfonic acid;pentane-1-sulfonic acid;triethyl(3-oxobutyl)azanium
PubChem CID159523183
Molecular FormulaC119H184N11O44S9+
Molecular Weight2761.42 g/mol
Exact Mass2759.00
IUPAC Name2-acetamidoethanesulfonic acid;2-acetyloxyethanesulfonic acid;benzene;3-methoxycarbonyloxypropane-1-sulfonic acid;4-methoxy-4-oxobutane-1-sulfonic acid;3-methoxypropane-1-sulfonic acid;methyl cyanate;2-methylsulfanylethanesulfonic acid;5-oxoheptane-1-sulfonic acid;pentane-1-sulfonic acid;triethyl(3-oxobutyl)azanium
SMILESCC(=O)NCCS(=O)(=O)O.CC(=O)OCCS(=O)(=O)O.CCC(=O)CCCCS(=O)(=O)O.CCCCCS(=O)(=O)O.CC[N+](CC)(CC)CCC(C)=O.COC#N.COC#N.COC#N.COC#N.COC#N.COC#N.COC#N.COC#N.COC#N.COC(=O)CCCS(=O)(=O)O.COC(=O)OCCCS(=O)(=O)O.COCCCS(=O)(=O)O.CSCCS(=O)(=O)O.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C10H22NO.C7H14O4S.9C6H6.C5H10O6S.C5H10O5S.C5H12O3S.C4H9NO4S.C4H8O5S.C4H10O4S.C3H8O3S2.9C2H3NO/c1-5-11(6-2,7-3)9-8-10(4)12;1-2-7(8)5-3-4-6-12(9,10)11;9*1-2-4-6-5-3-1;1-10-5(6)11-3-2-4-12(7,8)9;1-10-5(6)3-2-4-11(7,8)9;1-2-3-4-5-9(6,7)8;1-4(6)5-2-3-10(7,8)9;1-4(5)9-2-3-10(6,7)8;1-8-3-2-4-9(5,6)7;1-7-2-3-8(4,5)6;9*1-4-2-3/h5-9H2,1-4H3;2-6H2,1H3,(H,9,10,11);9*1-6H;2-4H2,1H3,(H,7,8,9);2-4H2,1H3,(H,7,8,9);2-5H2,1H3,(H,6,7,8);2-3H2,1H3,(H,5,6)(H,7,8,9);2-3H2,1H3,(H,6,7,8);2-4H2,1H3,(H,5,6,7);2-3H2,1H3,(H,4,5,6);9*1H3/q+1;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyIHFAJQLRHCFEKN-UHFFFAOYSA-N
XLogP18.60
TPSA892.74 Ų
H-Bond Donors9
H-Bond Acceptors46
Rotatable Bonds37
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002761.42
LogP ≤ 518.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze 2-acetamidoethanesulfonic acid;2-acetyloxyethanesulfonic acid;benzene;3-methoxycarbonyloxypropane-1-sulfonic acid;4-methoxy-4-oxobutane-1-sulfonic acid;3-methoxypropane-1-sulfonic acid;methyl cyanate;2-methylsulfanylethanesulfonic acid;5-oxoheptane-1-sulfonic acid;pentane-1-sulfonic acid;triethyl(3-oxobutyl)azanium with MolForge

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Related Compounds

(5-amino-5-iminopentyl) methyl carbonate;benzene;2-butylguanidine;3-(diethylamino)propyl propanoate;tetrakis((2,5-dioxopyrrolidin-1-yl) acetate);O-methyl 7-amino-7-iminoheptanethioate;methyl 7-amino-7-iminoheptanoate;5-methylsulfanylpentanimidamide;methyl thiocyanate;6-oxoheptanimidamide;2-propanoyloxyethanesulfonic acid;2-sulfanylethyl propanoate;triethyl(3-propanoyloxypropyl)azanium
CID 159837737
N-[2-(diethylamino)ethyl]acetamide;6-(diethylamino)hexan-3-one;3-(diethylamino)propyl methyl carbonate;N,N-diethyl-3-methoxypropan-1-amine;N,N-diethyl-2-methylsulfanylethanamine;N,N-diethylpentan-1-amine;octakis((2,5-dioxopyrrolidin-1-yl) propanoate);2-ethoxy-N,N-diethylethanamine;methyl 5-(diethylamino)pentanoate;quinoline
CID 160797111
methyl octanoate;octyl acetate
CID 158070409
3-heptanoyloxypropane-1-sulfonic acid
CID 165097542
butyl acetate;1,2-dimethoxypropane;1,3-dimethoxypropane;methane;1-methoxybutane;methyl pentanoate;pentane
CID 159522408
2-triacontanoyloxyethanesulfonic acid
CID 134380222
pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);methyl cyanate;triethyl(2-methoxycarbonyloxyethyl)azanium;triethyl-(4-methoxy-4-oxobutyl)azanium;triethyl(3-methylsulfanylpropyl)azanium;triethyl(4-oxohexyl)azanium;triethyl(4-sulfanylidenehexyl)azanium
CID 162288666
dodecyl 6-acetamidohexanoate
CID 21259378
CID 172860627
CID 172860627
2-hexoxycarbonyloxyethanesulfonic acid
CID 169012890
heptan-2-one;methyl hexanoate
CID 154942909
sodium;hydride;8-methoxy-8-oxooctane-1-sulfonic acid
CID 173039540

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethanesulfonic acid;2-acetyloxyethanesulfonic acid;benzene;3-methoxycarbonyloxypropane-1-sulfonic acid;4-methoxy-4-oxobutane-1-sulfonic acid;3-methoxypropane-1-sulfonic acid;methyl cyanate;2-methylsulfanylethanesulfonic acid;5-oxoheptane-1-sulfonic acid;pentane-1-sulfonic acid;triethyl(3-oxobutyl)azanium?
The IUPAC name of 2-acetamidoethanesulfonic acid;2-acetyloxyethanesulfonic acid;benzene;3-methoxycarbonyloxypropane-1-sulfonic acid;4-methoxy-4-oxobutane-1-sulfonic acid;3-methoxypropane-1-sulfonic acid;methyl cyanate;2-methylsulfanylethanesulfonic acid;5-oxoheptane-1-sulfonic acid;pentane-1-sulfonic acid;triethyl(3-oxobutyl)azanium (CID 159523183) is 2-acetamidoethanesulfonic acid;2-acetyloxyethanesulfonic acid;benzene;3-methoxycarbonyloxypropane-1-sulfonic acid;4-methoxy-4-oxobutane-1-sulfonic acid;3-methoxypropane-1-sulfonic acid;methyl cyanate;2-methylsulfanylethanesulfonic acid;5-oxoheptane-1-sulfonic acid;pentane-1-sulfonic acid;triethyl(3-oxobutyl)azanium.
What is the SMILES notation for 2-acetamidoethanesulfonic acid;2-acetyloxyethanesulfonic acid;benzene;3-methoxycarbonyloxypropane-1-sulfonic acid;4-methoxy-4-oxobutane-1-sulfonic acid;3-methoxypropane-1-sulfonic acid;methyl cyanate;2-methylsulfanylethanesulfonic acid;5-oxoheptane-1-sulfonic acid;pentane-1-sulfonic acid;triethyl(3-oxobutyl)azanium?
The canonical SMILES for 2-acetamidoethanesulfonic acid;2-acetyloxyethanesulfonic acid;benzene;3-methoxycarbonyloxypropane-1-sulfonic acid;4-methoxy-4-oxobutane-1-sulfonic acid;3-methoxypropane-1-sulfonic acid;methyl cyanate;2-methylsulfanylethanesulfonic acid;5-oxoheptane-1-sulfonic acid;pentane-1-sulfonic acid;triethyl(3-oxobutyl)azanium is CC(=O)NCCS(=O)(=O)O.CC(=O)OCCS(=O)(=O)O.CCC(=O)CCCCS(=O)(=O)O.CCCCCS(=O)(=O)O.CC[N+](CC)(CC)CCC(C)=O.COC#N.COC#N.COC#N.COC#N.COC#N.COC#N.COC#N.COC#N.COC#N.COC(=O)CCCS(=O)(=O)O.COC(=O)OCCCS(=O)(=O)O.COCCCS(=O)(=O)O.CSCCS(=O)(=O)O.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of 2-acetamidoethanesulfonic acid;2-acetyloxyethanesulfonic acid;benzene;3-methoxycarbonyloxypropane-1-sulfonic acid;4-methoxy-4-oxobutane-1-sulfonic acid;3-methoxypropane-1-sulfonic acid;methyl cyanate;2-methylsulfanylethanesulfonic acid;5-oxoheptane-1-sulfonic acid;pentane-1-sulfonic acid;triethyl(3-oxobutyl)azanium?
The InChIKey is IHFAJQLRHCFEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO.C7H14O4S.9C6H6.C5H10O6S.C5H10O5S.C5H12O3S.C4H9NO4S.C4H8O5S.C4H10O4S.C3H8O3S2.9C2H3NO/c1-5-11(6-2,7-3)9-8-10(4)12;1-2-7(8)5-3-4-6-12(9,10)11;9*1-2-4-6-5-3-1;1-10-5(6)11-3-2-4-12(7,8)9;1-10-5(6)3-2-4-11(7,8)9;1-2-3-4-5-9(6,7)8;1-4(6)5-2-3-10(7,8)9;1-4(5)9-2-3-10(6,7)8;1-8-3-2-4-9(5,6)7;1-7-2-3-8(4,5)6;9*1-4-2-3/h5-9H2,1-4H3;2-6H2,1H3,(H,9,10,11);9*1-6H;2-4H2,1H3,(H,7,8,9);2-4H2,1H3,(H,7,8,9);2-5H2,1H3,(H,6,7,8);2-3H2,1H3,(H,5,6)(H,7,8,9);2-3H2,1H3,(H,6,7,8);2-4H2,1H3,(H,5,6,7);2-3H2,1H3,(H,4,5,6);9*1H3/q+1;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of 2-acetamidoethanesulfonic acid;2-acetyloxyethanesulfonic acid;benzene;3-methoxycarbonyloxypropane-1-sulfonic acid;4-methoxy-4-oxobutane-1-sulfonic acid;3-methoxypropane-1-sulfonic acid;methyl cyanate;2-methylsulfanylethanesulfonic acid;5-oxoheptane-1-sulfonic acid;pentane-1-sulfonic acid;triethyl(3-oxobutyl)azanium?
2-acetamidoethanesulfonic acid;2-acetyloxyethanesulfonic acid;benzene;3-methoxycarbonyloxypropane-1-sulfonic acid;4-methoxy-4-oxobutane-1-sulfonic acid;3-methoxypropane-1-sulfonic acid;methyl cyanate;2-methylsulfanylethanesulfonic acid;5-oxoheptane-1-sulfonic acid;pentane-1-sulfonic acid;triethyl(3-oxobutyl)azanium has a molecular weight of 2761.42 g/mol, XLogP of 18.60, 37 rotatable bonds, 9 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethanesulfonic acid;2-acetyloxyethanesulfonic acid;benzene;3-methoxycarbonyloxypropane-1-sulfonic acid;4-methoxy-4-oxobutane-1-sulfonic acid;3-methoxypropane-1-sulfonic acid;methyl cyanate;2-methylsulfanylethanesulfonic acid;5-oxoheptane-1-sulfonic acid;pentane-1-sulfonic acid;triethyl(3-oxobutyl)azanium is sourced from PubChem (CID 159523183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).