2-butanoyloxyethanesulfonic acid;2-butanoyloxyethyl(triethyl)azanium;nonakis(chromen-2-one);2-(diaminomethylideneamino)ethyl butanoate;2-(diethylamino)ethyl butanoate;1-(diethylamino)heptan-4-one;bis((2,5-dioxopyrrolidin-1-yl) pentanoate);4-oxoheptane-1-sulfonic acid;2-(4-oxoheptyl)guanidine;2-phosphonooxyethyl butanoate;propyl cyanate;triethyl(4-oxoheptyl)azanium

C207H298N19O57PS2+2 — CID 159810636

IUPAC2-butanoyloxyethanesulfonic acid;2-butanoyloxyethyl(triethyl)azanium;nonakis(chromen-2-one);2-(diaminomethylideneamino)ethyl butanoate;2-(diethylamino)ethyl butanoate;1-(diethylamino)heptan-4-one;bis((2,5-dioxopyrrolidin-1-yl) pentanoate);4-oxoheptane-1-sulfonic acid;2-(4-oxoheptyl)guanidine;2-phosphonooxyethyl butanoate;propyl cyanate;triethyl(4-oxoheptyl)azanium
SMILESCCCC(=O)CCCN(CC)CC.CCCC(=O)CCCN=C(N)N.CCCC(=O)CCCS(=O)(=O)O.CCCC(=O)CCC[N+](CC)(CC)CC.CCCC(=O)OCCN(CC)CC.CCCC(=O)OCCN=C(N)N.CCCC(=O)OCCOP(=O)(O)O.CCCC(=O)OCCS(=O)(=O)O.CCCC(=O)OCC[N+](CC)(CC)CC.CCCCC(=O)ON1C(=O)CCC1=O.CCCCC(=O)ON1C(=O)CCC1=O.CCCOC#N.CCCOC#N.CCCOC#N.CCCOC#N.CCCOC#N.CCCOC#N.CCCOC#N.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1
InChIInChI=1S/C13H28NO.C12H26NO2.C11H23NO.C10H21NO2.2C9H13NO4.9C9H6O2.C8H17N3O.C7H15N3O2.C7H14O4S.C6H13O6P.C6H12O5S.7C4H7NO/c1-5-10-13(15)11-9-12-14(6-2,7-3)8-4;1-5-9-12(14)15-11-10-13(6-2,7-3)8-4;1-4-8-11(13)9-7-10-12(5-2)6-3;1-4-7-10(12)13-9-8-11(5-2)6-3;2*1-2-3-4-9(13)14-10-7(11)5-6-8(10)12;9*10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-4-7(12)5-3-6-11-8(9)10;1-2-3-6(11)12-5-4-10-7(8)9;1-2-4-7(8)5-3-6-12(9,10)11;1-2-3-6(7)11-4-5-12-13(8,9)10;1-2-3-6(7)11-4-5-12(8,9)10;7*1-2-3-6-4-5/h5-12H2,1-4H3;5-11H2,1-4H3;4-10H2,1-3H3;4-9H2,1-3H3;2*2-6H2,1H3;9*1-6H;2-6H2,1H3,(H4,9,10,11);2-5H2,1H3,(H4,8,9,10);2-6H2,1H3,(H,9,10,11);2-5H2,1H3,(H2,8,9,10);2-5H2,1H3,(H,8,9,10);7*2-3H2,1H3/q2*+1;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyBSSPPOLCQWHOPT-UHFFFAOYSA-N
MW4059.84 g/mol
LogP35.02
Rot. Bonds82

About 2-butanoyloxyethanesulfonic acid;2-butanoyloxyethyl(triethyl)azanium;nonakis(chromen-2-one);2-(diaminomethylideneamino)ethyl butanoate;2-(diethylamino)ethyl butanoate;1-(diethylamino)heptan-4-one;bis((2,5-dioxopyrrolidin-1-yl) pentanoate);4-oxoheptane-1-sulfonic acid;2-(4-oxoheptyl)guanidine;2-phosphonooxyethyl butanoate;propyl cyanate;triethyl(4-oxoheptyl)azanium

2-butanoyloxyethanesulfonic acid;2-butanoyloxyethyl(triethyl)azanium;nonakis(chromen-2-one);2-(diaminomethylideneamino)ethyl butanoate;2-(diethylamino)ethyl butanoate;1-(diethylamino)heptan-4-one;bis((2,5-dioxopyrrolidin-1-yl) pentanoate);4-oxoheptane-1-sulfonic acid;2-(4-oxoheptyl)guanidine;2-phosphonooxyethyl butanoate;propyl cyanate;triethyl(4-oxoheptyl)azanium (PubChem CID 159810636) has the molecular formula C207H298N19O57PS2+2 and a molecular weight of 4059.84 g/mol. Its IUPAC name is 2-butanoyloxyethanesulfonic acid;2-butanoyloxyethyl(triethyl)azanium;nonakis(chromen-2-one);2-(diaminomethylideneamino)ethyl butanoate;2-(diethylamino)ethyl butanoate;1-(diethylamino)heptan-4-one;bis((2,5-dioxopyrrolidin-1-yl) pentanoate);4-oxoheptane-1-sulfonic acid;2-(4-oxoheptyl)guanidine;2-phosphonooxyethyl butanoate;propyl cyanate;triethyl(4-oxoheptyl)azanium.

Molecular Properties

Compound Name2-butanoyloxyethanesulfonic acid;2-butanoyloxyethyl(triethyl)azanium;nonakis(chromen-2-one);2-(diaminomethylideneamino)ethyl butanoate;2-(diethylamino)ethyl butanoate;1-(diethylamino)heptan-4-one;bis((2,5-dioxopyrrolidin-1-yl) pentanoate);4-oxoheptane-1-sulfonic acid;2-(4-oxoheptyl)guanidine;2-phosphonooxyethyl butanoate;propyl cyanate;triethyl(4-oxoheptyl)azanium
PubChem CID159810636
Molecular FormulaC207H298N19O57PS2+2
Molecular Weight4059.84 g/mol
Exact Mass4057.02
IUPAC Name2-butanoyloxyethanesulfonic acid;2-butanoyloxyethyl(triethyl)azanium;nonakis(chromen-2-one);2-(diaminomethylideneamino)ethyl butanoate;2-(diethylamino)ethyl butanoate;1-(diethylamino)heptan-4-one;bis((2,5-dioxopyrrolidin-1-yl) pentanoate);4-oxoheptane-1-sulfonic acid;2-(4-oxoheptyl)guanidine;2-phosphonooxyethyl butanoate;propyl cyanate;triethyl(4-oxoheptyl)azanium
SMILESCCCC(=O)CCCN(CC)CC.CCCC(=O)CCCN=C(N)N.CCCC(=O)CCCS(=O)(=O)O.CCCC(=O)CCC[N+](CC)(CC)CC.CCCC(=O)OCCN(CC)CC.CCCC(=O)OCCN=C(N)N.CCCC(=O)OCCOP(=O)(O)O.CCCC(=O)OCCS(=O)(=O)O.CCCC(=O)OCC[N+](CC)(CC)CC.CCCCC(=O)ON1C(=O)CCC1=O.CCCCC(=O)ON1C(=O)CCC1=O.CCCOC#N.CCCOC#N.CCCOC#N.CCCOC#N.CCCOC#N.CCCOC#N.CCCOC#N.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1
InChIInChI=1S/C13H28NO.C12H26NO2.C11H23NO.C10H21NO2.2C9H13NO4.9C9H6O2.C8H17N3O.C7H15N3O2.C7H14O4S.C6H13O6P.C6H12O5S.7C4H7NO/c1-5-10-13(15)11-9-12-14(6-2,7-3)8-4;1-5-9-12(14)15-11-10-13(6-2,7-3)8-4;1-4-8-11(13)9-7-10-12(5-2)6-3;1-4-7-10(12)13-9-8-11(5-2)6-3;2*1-2-3-4-9(13)14-10-7(11)5-6-8(10)12;9*10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-4-7(12)5-3-6-11-8(9)10;1-2-3-6(11)12-5-4-10-7(8)9;1-2-4-7(8)5-3-6-12(9,10)11;1-2-3-6(7)11-4-5-12-13(8,9)10;1-2-3-6(7)11-4-5-12(8,9)10;7*1-2-3-6-4-5/h5-12H2,1-4H3;5-11H2,1-4H3;4-10H2,1-3H3;4-9H2,1-3H3;2*2-6H2,1H3;9*1-6H;2-6H2,1H3,(H4,9,10,11);2-5H2,1H3,(H4,8,9,10);2-6H2,1H3,(H,9,10,11);2-5H2,1H3,(H2,8,9,10);2-5H2,1H3,(H,8,9,10);7*2-3H2,1H3/q2*+1;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyBSSPPOLCQWHOPT-UHFFFAOYSA-N
XLogP35.02
TPSA1140.95 Ų
H-Bond Donors8
H-Bond Acceptors64
Rotatable Bonds82
Heavy Atoms286
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004059.84
LogP ≤ 535.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1064

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-butanoyloxyethanesulfonic acid;2-butanoyloxyethyl(triethyl)azanium;nonakis(chromen-2-one);2-(diaminomethylideneamino)ethyl butanoate;2-(diethylamino)ethyl butanoate;1-(diethylamino)heptan-4-one;bis((2,5-dioxopyrrolidin-1-yl) pentanoate);4-oxoheptane-1-sulfonic acid;2-(4-oxoheptyl)guanidine;2-phosphonooxyethyl butanoate;propyl cyanate;triethyl(4-oxoheptyl)azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-butanoyloxyethanesulfonic acid;2-butanoyloxyethyl(triethyl)azanium;nonakis(chromen-2-one);2-(diaminomethylideneamino)ethyl butanoate;2-(diethylamino)ethyl butanoate;1-(diethylamino)heptan-4-one;bis((2,5-dioxopyrrolidin-1-yl) pentanoate);4-oxoheptane-1-sulfonic acid;2-(4-oxoheptyl)guanidine;2-phosphonooxyethyl butanoate;propyl cyanate;triethyl(4-oxoheptyl)azanium?
The IUPAC name of 2-butanoyloxyethanesulfonic acid;2-butanoyloxyethyl(triethyl)azanium;nonakis(chromen-2-one);2-(diaminomethylideneamino)ethyl butanoate;2-(diethylamino)ethyl butanoate;1-(diethylamino)heptan-4-one;bis((2,5-dioxopyrrolidin-1-yl) pentanoate);4-oxoheptane-1-sulfonic acid;2-(4-oxoheptyl)guanidine;2-phosphonooxyethyl butanoate;propyl cyanate;triethyl(4-oxoheptyl)azanium (CID 159810636) is 2-butanoyloxyethanesulfonic acid;2-butanoyloxyethyl(triethyl)azanium;nonakis(chromen-2-one);2-(diaminomethylideneamino)ethyl butanoate;2-(diethylamino)ethyl butanoate;1-(diethylamino)heptan-4-one;bis((2,5-dioxopyrrolidin-1-yl) pentanoate);4-oxoheptane-1-sulfonic acid;2-(4-oxoheptyl)guanidine;2-phosphonooxyethyl butanoate;propyl cyanate;triethyl(4-oxoheptyl)azanium.
What is the SMILES notation for 2-butanoyloxyethanesulfonic acid;2-butanoyloxyethyl(triethyl)azanium;nonakis(chromen-2-one);2-(diaminomethylideneamino)ethyl butanoate;2-(diethylamino)ethyl butanoate;1-(diethylamino)heptan-4-one;bis((2,5-dioxopyrrolidin-1-yl) pentanoate);4-oxoheptane-1-sulfonic acid;2-(4-oxoheptyl)guanidine;2-phosphonooxyethyl butanoate;propyl cyanate;triethyl(4-oxoheptyl)azanium?
The canonical SMILES for 2-butanoyloxyethanesulfonic acid;2-butanoyloxyethyl(triethyl)azanium;nonakis(chromen-2-one);2-(diaminomethylideneamino)ethyl butanoate;2-(diethylamino)ethyl butanoate;1-(diethylamino)heptan-4-one;bis((2,5-dioxopyrrolidin-1-yl) pentanoate);4-oxoheptane-1-sulfonic acid;2-(4-oxoheptyl)guanidine;2-phosphonooxyethyl butanoate;propyl cyanate;triethyl(4-oxoheptyl)azanium is CCCC(=O)CCCN(CC)CC.CCCC(=O)CCCN=C(N)N.CCCC(=O)CCCS(=O)(=O)O.CCCC(=O)CCC[N+](CC)(CC)CC.CCCC(=O)OCCN(CC)CC.CCCC(=O)OCCN=C(N)N.CCCC(=O)OCCOP(=O)(O)O.CCCC(=O)OCCS(=O)(=O)O.CCCC(=O)OCC[N+](CC)(CC)CC.CCCCC(=O)ON1C(=O)CCC1=O.CCCCC(=O)ON1C(=O)CCC1=O.CCCOC#N.CCCOC#N.CCCOC#N.CCCOC#N.CCCOC#N.CCCOC#N.CCCOC#N.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.O=c1ccc2ccccc2o1.
What is the InChIKey of 2-butanoyloxyethanesulfonic acid;2-butanoyloxyethyl(triethyl)azanium;nonakis(chromen-2-one);2-(diaminomethylideneamino)ethyl butanoate;2-(diethylamino)ethyl butanoate;1-(diethylamino)heptan-4-one;bis((2,5-dioxopyrrolidin-1-yl) pentanoate);4-oxoheptane-1-sulfonic acid;2-(4-oxoheptyl)guanidine;2-phosphonooxyethyl butanoate;propyl cyanate;triethyl(4-oxoheptyl)azanium?
The InChIKey is BSSPPOLCQWHOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO.C12H26NO2.C11H23NO.C10H21NO2.2C9H13NO4.9C9H6O2.C8H17N3O.C7H15N3O2.C7H14O4S.C6H13O6P.C6H12O5S.7C4H7NO/c1-5-10-13(15)11-9-12-14(6-2,7-3)8-4;1-5-9-12(14)15-11-10-13(6-2,7-3)8-4;1-4-8-11(13)9-7-10-12(5-2)6-3;1-4-7-10(12)13-9-8-11(5-2)6-3;2*1-2-3-4-9(13)14-10-7(11)5-6-8(10)12;9*10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-4-7(12)5-3-6-11-8(9)10;1-2-3-6(11)12-5-4-10-7(8)9;1-2-4-7(8)5-3-6-12(9,10)11;1-2-3-6(7)11-4-5-12-13(8,9)10;1-2-3-6(7)11-4-5-12(8,9)10;7*1-2-3-6-4-5/h5-12H2,1-4H3;5-11H2,1-4H3;4-10H2,1-3H3;4-9H2,1-3H3;2*2-6H2,1H3;9*1-6H;2-6H2,1H3,(H4,9,10,11);2-5H2,1H3,(H4,8,9,10);2-6H2,1H3,(H,9,10,11);2-5H2,1H3,(H2,8,9,10);2-5H2,1H3,(H,8,9,10);7*2-3H2,1H3/q2*+1;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of 2-butanoyloxyethanesulfonic acid;2-butanoyloxyethyl(triethyl)azanium;nonakis(chromen-2-one);2-(diaminomethylideneamino)ethyl butanoate;2-(diethylamino)ethyl butanoate;1-(diethylamino)heptan-4-one;bis((2,5-dioxopyrrolidin-1-yl) pentanoate);4-oxoheptane-1-sulfonic acid;2-(4-oxoheptyl)guanidine;2-phosphonooxyethyl butanoate;propyl cyanate;triethyl(4-oxoheptyl)azanium?
2-butanoyloxyethanesulfonic acid;2-butanoyloxyethyl(triethyl)azanium;nonakis(chromen-2-one);2-(diaminomethylideneamino)ethyl butanoate;2-(diethylamino)ethyl butanoate;1-(diethylamino)heptan-4-one;bis((2,5-dioxopyrrolidin-1-yl) pentanoate);4-oxoheptane-1-sulfonic acid;2-(4-oxoheptyl)guanidine;2-phosphonooxyethyl butanoate;propyl cyanate;triethyl(4-oxoheptyl)azanium has a molecular weight of 4059.84 g/mol, XLogP of 35.02, 82 rotatable bonds, 8 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyloxyethanesulfonic acid;2-butanoyloxyethyl(triethyl)azanium;nonakis(chromen-2-one);2-(diaminomethylideneamino)ethyl butanoate;2-(diethylamino)ethyl butanoate;1-(diethylamino)heptan-4-one;bis((2,5-dioxopyrrolidin-1-yl) pentanoate);4-oxoheptane-1-sulfonic acid;2-(4-oxoheptyl)guanidine;2-phosphonooxyethyl butanoate;propyl cyanate;triethyl(4-oxoheptyl)azanium is sourced from PubChem (CID 159810636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).