hexasodium;butyl 2-methylbutanoate;tert-butyl 2-methylbutanoate;2,2-dimethylbutanamide;2-ethylhexyl 2-methylbutanoate;bis(ethyl 2-methylbutanoate);pentakis(2-methylbutanamide);hexakis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methylpropyl 2-methylbutanoate

C139H284N12Na6O42S6 — CID 158124213

IUPAChexasodium;butyl 2-methylbutanoate;tert-butyl 2-methylbutanoate;2,2-dimethylbutanamide;2-ethylhexyl 2-methylbutanoate;bis(ethyl 2-methylbutanoate);pentakis(2-methylbutanamide);hexakis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methylpropyl 2-methylbutanoate
SMILESCCC(C)(C)C(N)=O.CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)OC(C)(C)C.CCC(C)C(=O)OCC(C)C.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC(C)C(N)=O.CCCCC(CC)COC(=O)C(C)CC.CCCCOC(=O)C(C)CC.CCOC(=O)C(C)CC.CCOC(=O)C(C)CC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C13H26O2.6C9H19NO4S.3C9H18O2.2C7H14O2.C6H13NO.5C5H11NO.6Na/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;6*1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-6-7(2)8(10)11-9(3,4)5;1-5-8(4)9(10)11-6-7(2)3;1-4-6-7-11-9(10)8(3)5-2;2*1-4-6(3)7(8)9-5-2;1-4-6(2,3)5(7)8;5*1-3-4(2)5(6)7;;;;;;/h11-12H,5-10H2,1-4H3;6*7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);7H,6H2,1-5H3;7-8H,5-6H2,1-4H3;8H,4-7H2,1-3H3;2*6H,4-5H2,1-3H3;4H2,1-3H3,(H2,7,8);5*4H,3H2,1-2H3,(H2,6,7);;;;;;/q;;;;;;;;;;;;;;;;;;6*+1/p-6
InChIKeyFRYQVRCIWJRIAO-UHFFFAOYSA-H
MW3126.18 g/mol
LogP2.32
Rot. Bonds67

About hexasodium;butyl 2-methylbutanoate;tert-butyl 2-methylbutanoate;2,2-dimethylbutanamide;2-ethylhexyl 2-methylbutanoate;bis(ethyl 2-methylbutanoate);pentakis(2-methylbutanamide);hexakis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methylpropyl 2-methylbutanoate

hexasodium;butyl 2-methylbutanoate;tert-butyl 2-methylbutanoate;2,2-dimethylbutanamide;2-ethylhexyl 2-methylbutanoate;bis(ethyl 2-methylbutanoate);pentakis(2-methylbutanamide);hexakis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methylpropyl 2-methylbutanoate (PubChem CID 158124213) has the molecular formula C139H284N12Na6O42S6 and a molecular weight of 3126.18 g/mol. Its IUPAC name is hexasodium;butyl 2-methylbutanoate;tert-butyl 2-methylbutanoate;2,2-dimethylbutanamide;2-ethylhexyl 2-methylbutanoate;bis(ethyl 2-methylbutanoate);pentakis(2-methylbutanamide);hexakis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methylpropyl 2-methylbutanoate.

Molecular Properties

Compound Namehexasodium;butyl 2-methylbutanoate;tert-butyl 2-methylbutanoate;2,2-dimethylbutanamide;2-ethylhexyl 2-methylbutanoate;bis(ethyl 2-methylbutanoate);pentakis(2-methylbutanamide);hexakis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methylpropyl 2-methylbutanoate
PubChem CID158124213
Molecular FormulaC139H284N12Na6O42S6
Molecular Weight3126.18 g/mol
Exact Mass3123.82
IUPAC Namehexasodium;butyl 2-methylbutanoate;tert-butyl 2-methylbutanoate;2,2-dimethylbutanamide;2-ethylhexyl 2-methylbutanoate;bis(ethyl 2-methylbutanoate);pentakis(2-methylbutanamide);hexakis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methylpropyl 2-methylbutanoate
SMILESCCC(C)(C)C(N)=O.CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)OC(C)(C)C.CCC(C)C(=O)OCC(C)C.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC(C)C(N)=O.CCCCC(CC)COC(=O)C(C)CC.CCCCOC(=O)C(C)CC.CCOC(=O)C(C)CC.CCOC(=O)C(C)CC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C13H26O2.6C9H19NO4S.3C9H18O2.2C7H14O2.C6H13NO.5C5H11NO.6Na/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;6*1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-6-7(2)8(10)11-9(3,4)5;1-5-8(4)9(10)11-6-7(2)3;1-4-6-7-11-9(10)8(3)5-2;2*1-4-6(3)7(8)9-5-2;1-4-6(2,3)5(7)8;5*1-3-4(2)5(6)7;;;;;;/h11-12H,5-10H2,1-4H3;6*7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);7H,6H2,1-5H3;7-8H,5-6H2,1-4H3;8H,4-7H2,1-3H3;2*6H,4-5H2,1-3H3;4H2,1-3H3,(H2,7,8);5*4H,3H2,1-2H3,(H2,6,7);;;;;;/q;;;;;;;;;;;;;;;;;;6*+1/p-6
InChIKeyFRYQVRCIWJRIAO-UHFFFAOYSA-H
XLogP2.32
TPSA934.14 Ų
H-Bond Donors12
H-Bond Acceptors42
Rotatable Bonds67
Heavy Atoms205
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003126.18
LogP ≤ 52.32
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze hexasodium;butyl 2-methylbutanoate;tert-butyl 2-methylbutanoate;2,2-dimethylbutanamide;2-ethylhexyl 2-methylbutanoate;bis(ethyl 2-methylbutanoate);pentakis(2-methylbutanamide);hexakis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methylpropyl 2-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

sodium;ethyl 2-methylbutanoate;2-methylbutanoic acid;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
CID 157195245
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate
CID 91255615
trisodium;tris(butan-2-ylbenzene);tris(butyl 2-methylbutanoate);N-(2-hydroxyethyl)-2-methylbutanamide;tris(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)
CID 158707566
methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
CID 158726603
butan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide
CID 159185914
3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;2-(2-ethoxyethoxy)ethyl 2-methylbutanoate;2-ethylhexyl 2-methylbutanoate
CID 163616355
sodium;2,2-dimethylbutanoate;2-ethylhexyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate
CID 163990890
tert-butyl 2-(2-ethylhexoxy)propanoate
CID 66337367
2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate
CID 88869563
potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate
CID 58819367
2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070

Frequently Asked Questions

What is the IUPAC name of hexasodium;butyl 2-methylbutanoate;tert-butyl 2-methylbutanoate;2,2-dimethylbutanamide;2-ethylhexyl 2-methylbutanoate;bis(ethyl 2-methylbutanoate);pentakis(2-methylbutanamide);hexakis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methylpropyl 2-methylbutanoate?
The IUPAC name of hexasodium;butyl 2-methylbutanoate;tert-butyl 2-methylbutanoate;2,2-dimethylbutanamide;2-ethylhexyl 2-methylbutanoate;bis(ethyl 2-methylbutanoate);pentakis(2-methylbutanamide);hexakis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methylpropyl 2-methylbutanoate (CID 158124213) is hexasodium;butyl 2-methylbutanoate;tert-butyl 2-methylbutanoate;2,2-dimethylbutanamide;2-ethylhexyl 2-methylbutanoate;bis(ethyl 2-methylbutanoate);pentakis(2-methylbutanamide);hexakis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methylpropyl 2-methylbutanoate.
What is the SMILES notation for hexasodium;butyl 2-methylbutanoate;tert-butyl 2-methylbutanoate;2,2-dimethylbutanamide;2-ethylhexyl 2-methylbutanoate;bis(ethyl 2-methylbutanoate);pentakis(2-methylbutanamide);hexakis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methylpropyl 2-methylbutanoate?
The canonical SMILES for hexasodium;butyl 2-methylbutanoate;tert-butyl 2-methylbutanoate;2,2-dimethylbutanamide;2-ethylhexyl 2-methylbutanoate;bis(ethyl 2-methylbutanoate);pentakis(2-methylbutanamide);hexakis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methylpropyl 2-methylbutanoate is CCC(C)(C)C(N)=O.CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)OC(C)(C)C.CCC(C)C(=O)OCC(C)C.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC(C)C(N)=O.CCCCC(CC)COC(=O)C(C)CC.CCCCOC(=O)C(C)CC.CCOC(=O)C(C)CC.CCOC(=O)C(C)CC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;butyl 2-methylbutanoate;tert-butyl 2-methylbutanoate;2,2-dimethylbutanamide;2-ethylhexyl 2-methylbutanoate;bis(ethyl 2-methylbutanoate);pentakis(2-methylbutanamide);hexakis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methylpropyl 2-methylbutanoate?
The InChIKey is FRYQVRCIWJRIAO-UHFFFAOYSA-H. The full InChI is InChI=1S/C13H26O2.6C9H19NO4S.3C9H18O2.2C7H14O2.C6H13NO.5C5H11NO.6Na/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;6*1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-6-7(2)8(10)11-9(3,4)5;1-5-8(4)9(10)11-6-7(2)3;1-4-6-7-11-9(10)8(3)5-2;2*1-4-6(3)7(8)9-5-2;1-4-6(2,3)5(7)8;5*1-3-4(2)5(6)7;;;;;;/h11-12H,5-10H2,1-4H3;6*7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);7H,6H2,1-5H3;7-8H,5-6H2,1-4H3;8H,4-7H2,1-3H3;2*6H,4-5H2,1-3H3;4H2,1-3H3,(H2,7,8);5*4H,3H2,1-2H3,(H2,6,7);;;;;;/q;;;;;;;;;;;;;;;;;;6*+1/p-6.
What are the key properties of hexasodium;butyl 2-methylbutanoate;tert-butyl 2-methylbutanoate;2,2-dimethylbutanamide;2-ethylhexyl 2-methylbutanoate;bis(ethyl 2-methylbutanoate);pentakis(2-methylbutanamide);hexakis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methylpropyl 2-methylbutanoate?
hexasodium;butyl 2-methylbutanoate;tert-butyl 2-methylbutanoate;2,2-dimethylbutanamide;2-ethylhexyl 2-methylbutanoate;bis(ethyl 2-methylbutanoate);pentakis(2-methylbutanamide);hexakis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methylpropyl 2-methylbutanoate has a molecular weight of 3126.18 g/mol, XLogP of 2.32, 67 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;butyl 2-methylbutanoate;tert-butyl 2-methylbutanoate;2,2-dimethylbutanamide;2-ethylhexyl 2-methylbutanoate;bis(ethyl 2-methylbutanoate);pentakis(2-methylbutanamide);hexakis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methylpropyl 2-methylbutanoate is sourced from PubChem (CID 158124213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).