tetrakis(butan-2-ylbenzene);2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;tetrakis((4-butan-2-ylphenyl)methyl-trimethylazanium);2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;2-methylbutanoic acid;tetrachloride

C130H212Cl4N6O12S — CID 160724530

IUPACtetrakis(butan-2-ylbenzene);2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;tetrakis((4-butan-2-ylphenyl)methyl-trimethylazanium);2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;2-methylbutanoic acid;tetrachloride
SMILESCCC(C)(C)C(=O)NCCS(=O)(=O)O.CCC(C)(C)C(=O)O.CCC(C)C(=O)O.CCC(C)c1ccc(CN(CC(=O)O)CC(=O)O)cc1.CCC(C)c1ccc(C[N+](C)(C)C)cc1.CCC(C)c1ccc(C[N+](C)(C)C)cc1.CCC(C)c1ccc(C[N+](C)(C)C)cc1.CCC(C)c1ccc(C[N+](C)(C)C)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C15H21NO4.4C14H24N.4C10H14.C8H17NO4S.C6H12O2.C5H10O2.4ClH/c1-3-11(2)13-6-4-12(5-7-13)8-16(9-14(17)18)10-15(19)20;4*1-6-12(2)14-9-7-13(8-10-14)11-15(3,4)5;4*1-3-9(2)10-7-5-4-6-8-10;1-4-8(2,3)7(10)9-5-6-14(11,12)13;1-4-6(2,3)5(7)8;1-3-4(2)5(6)7;;;;/h4-7,11H,3,8-10H2,1-2H3,(H,17,18)(H,19,20);4*7-10,12H,6,11H2,1-5H3;4*4-9H,3H2,1-2H3;4-6H2,1-3H3,(H,9,10)(H,11,12,13);4H2,1-3H3,(H,7,8);4H,3H2,1-2H3,(H,6,7);4*1H/q;4*+1;;;;;;;;;;;/p-4
InChIKeyUZUOBQMFRHSJLE-UHFFFAOYSA-J
MW2225.03 g/mol
LogP19.66
Rot. Bonds41

About tetrakis(butan-2-ylbenzene);2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;tetrakis((4-butan-2-ylphenyl)methyl-trimethylazanium);2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;2-methylbutanoic acid;tetrachloride

tetrakis(butan-2-ylbenzene);2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;tetrakis((4-butan-2-ylphenyl)methyl-trimethylazanium);2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;2-methylbutanoic acid;tetrachloride (PubChem CID 160724530) has the molecular formula C130H212Cl4N6O12S and a molecular weight of 2225.03 g/mol. Its IUPAC name is tetrakis(butan-2-ylbenzene);2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;tetrakis((4-butan-2-ylphenyl)methyl-trimethylazanium);2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;2-methylbutanoic acid;tetrachloride.

Molecular Properties

Compound Nametetrakis(butan-2-ylbenzene);2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;tetrakis((4-butan-2-ylphenyl)methyl-trimethylazanium);2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;2-methylbutanoic acid;tetrachloride
PubChem CID160724530
Molecular FormulaC130H212Cl4N6O12S
Molecular Weight2225.03 g/mol
Exact Mass2221.46
IUPAC Nametetrakis(butan-2-ylbenzene);2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;tetrakis((4-butan-2-ylphenyl)methyl-trimethylazanium);2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;2-methylbutanoic acid;tetrachloride
SMILESCCC(C)(C)C(=O)NCCS(=O)(=O)O.CCC(C)(C)C(=O)O.CCC(C)C(=O)O.CCC(C)c1ccc(CN(CC(=O)O)CC(=O)O)cc1.CCC(C)c1ccc(C[N+](C)(C)C)cc1.CCC(C)c1ccc(C[N+](C)(C)C)cc1.CCC(C)c1ccc(C[N+](C)(C)C)cc1.CCC(C)c1ccc(C[N+](C)(C)C)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C15H21NO4.4C14H24N.4C10H14.C8H17NO4S.C6H12O2.C5H10O2.4ClH/c1-3-11(2)13-6-4-12(5-7-13)8-16(9-14(17)18)10-15(19)20;4*1-6-12(2)14-9-7-13(8-10-14)11-15(3,4)5;4*1-3-9(2)10-7-5-4-6-8-10;1-4-8(2,3)7(10)9-5-6-14(11,12)13;1-4-6(2,3)5(7)8;1-3-4(2)5(6)7;;;;/h4-7,11H,3,8-10H2,1-2H3,(H,17,18)(H,19,20);4*7-10,12H,6,11H2,1-5H3;4*4-9H,3H2,1-2H3;4-6H2,1-3H3,(H,9,10)(H,11,12,13);4H2,1-3H3,(H,7,8);4H,3H2,1-2H3,(H,6,7);4*1H/q;4*+1;;;;;;;;;;;/p-4
InChIKeyUZUOBQMFRHSJLE-UHFFFAOYSA-J
XLogP19.66
TPSA235.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002225.03
LogP ≤ 519.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tetrakis(butan-2-ylbenzene);2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;tetrakis((4-butan-2-ylphenyl)methyl-trimethylazanium);2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;2-methylbutanoic acid;tetrachloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrakis(butan-2-ylbenzene);2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;tetrakis((4-butan-2-ylphenyl)methyl-trimethylazanium);2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;2-methylbutanoic acid;tetrachloride?
The IUPAC name of tetrakis(butan-2-ylbenzene);2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;tetrakis((4-butan-2-ylphenyl)methyl-trimethylazanium);2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;2-methylbutanoic acid;tetrachloride (CID 160724530) is tetrakis(butan-2-ylbenzene);2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;tetrakis((4-butan-2-ylphenyl)methyl-trimethylazanium);2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;2-methylbutanoic acid;tetrachloride.
What is the SMILES notation for tetrakis(butan-2-ylbenzene);2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;tetrakis((4-butan-2-ylphenyl)methyl-trimethylazanium);2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;2-methylbutanoic acid;tetrachloride?
The canonical SMILES for tetrakis(butan-2-ylbenzene);2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;tetrakis((4-butan-2-ylphenyl)methyl-trimethylazanium);2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;2-methylbutanoic acid;tetrachloride is CCC(C)(C)C(=O)NCCS(=O)(=O)O.CCC(C)(C)C(=O)O.CCC(C)C(=O)O.CCC(C)c1ccc(CN(CC(=O)O)CC(=O)O)cc1.CCC(C)c1ccc(C[N+](C)(C)C)cc1.CCC(C)c1ccc(C[N+](C)(C)C)cc1.CCC(C)c1ccc(C[N+](C)(C)C)cc1.CCC(C)c1ccc(C[N+](C)(C)C)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of tetrakis(butan-2-ylbenzene);2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;tetrakis((4-butan-2-ylphenyl)methyl-trimethylazanium);2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;2-methylbutanoic acid;tetrachloride?
The InChIKey is UZUOBQMFRHSJLE-UHFFFAOYSA-J. The full InChI is InChI=1S/C15H21NO4.4C14H24N.4C10H14.C8H17NO4S.C6H12O2.C5H10O2.4ClH/c1-3-11(2)13-6-4-12(5-7-13)8-16(9-14(17)18)10-15(19)20;4*1-6-12(2)14-9-7-13(8-10-14)11-15(3,4)5;4*1-3-9(2)10-7-5-4-6-8-10;1-4-8(2,3)7(10)9-5-6-14(11,12)13;1-4-6(2,3)5(7)8;1-3-4(2)5(6)7;;;;/h4-7,11H,3,8-10H2,1-2H3,(H,17,18)(H,19,20);4*7-10,12H,6,11H2,1-5H3;4*4-9H,3H2,1-2H3;4-6H2,1-3H3,(H,9,10)(H,11,12,13);4H2,1-3H3,(H,7,8);4H,3H2,1-2H3,(H,6,7);4*1H/q;4*+1;;;;;;;;;;;/p-4.
What are the key properties of tetrakis(butan-2-ylbenzene);2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;tetrakis((4-butan-2-ylphenyl)methyl-trimethylazanium);2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;2-methylbutanoic acid;tetrachloride?
tetrakis(butan-2-ylbenzene);2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;tetrakis((4-butan-2-ylphenyl)methyl-trimethylazanium);2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;2-methylbutanoic acid;tetrachloride has a molecular weight of 2225.03 g/mol, XLogP of 19.66, 41 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(butan-2-ylbenzene);2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;tetrakis((4-butan-2-ylphenyl)methyl-trimethylazanium);2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;2-methylbutanoic acid;tetrachloride is sourced from PubChem (CID 160724530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).