benzyl-[(4-butan-2-ylphenyl)methyl]-dimethylazanium;tris(butan-2-ylbenzene);4-butan-2-ylbenzoic acid;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-4-methylbenzene;(4-butan-2-ylphenyl)methyl-diethyl-methylazanium;(4-butan-2-ylphenyl)methyl-dimethyl-phenylazanium;bis((4-butan-2-ylphenyl)methyl-trimethylazanium);tetrakis(2,2-dimethylbutanoic acid);pentachloride

C173H272Cl5N5O10 — CID 158578097

IUPACbenzyl-[(4-butan-2-ylphenyl)methyl]-dimethylazanium;tris(butan-2-ylbenzene);4-butan-2-ylbenzoic acid;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-4-methylbenzene;(4-butan-2-ylphenyl)methyl-diethyl-methylazanium;(4-butan-2-ylphenyl)methyl-dimethyl-phenylazanium;bis((4-butan-2-ylphenyl)methyl-trimethylazanium);tetrakis(2,2-dimethylbutanoic acid);pentachloride
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(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)Cc2ccccc2)cc1.CCC(C)c1ccc(C[N+](C)(C)c2ccccc2)cc1.CCC(C)c1ccc(C[N+](C)(CC)CC)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C20H28N.C19H26N.C16H28N.2C14H24N.C14H22.C11H14O2.C11H16.3C10H14.4C6H12O2.5ClH/c1-5-17(2)20-13-11-19(12-14-20)16-21(3,4)15-18-9-7-6-8-10-18;1-5-16(2)18-13-11-17(12-14-18)15-20(3,4)19-9-7-6-8-10-19;1-6-14(4)16-11-9-15(10-12-16)13-17(5,7-2)8-3;2*1-6-12(2)14-9-7-13(8-10-14)11-15(3,4)5;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-4-10(3)11-7-5-9(2)6-8-11;3*1-3-9(2)10-7-5-4-6-8-10;4*1-4-6(2,3)5(7)8;;;;;/h6-14,17H,5,15-16H2,1-4H3;6-14,16H,5,15H2,1-4H3;9-12,14H,6-8,13H2,1-5H3;2*7-10,12H,6,11H2,1-5H3;7-11H,6H2,1-5H3;4-8H,3H2,1-2H3,(H,12,13);5-8,10H,4H2,1-3H3;3*4-9H,3H2,1-2H3;4*4H2,1-3H3,(H,7,8);5*1H/q5*+1;;;;;;;;;;;;;;;/p-5
InChIKeyABKYONOESHDKCS-UHFFFAOYSA-I
MW2759.37 g/mol
LogP32.50
Rot. Bonds46

About benzyl-[(4-butan-2-ylphenyl)methyl]-dimethylazanium;tris(butan-2-ylbenzene);4-butan-2-ylbenzoic acid;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-4-methylbenzene;(4-butan-2-ylphenyl)methyl-diethyl-methylazanium;(4-butan-2-ylphenyl)methyl-dimethyl-phenylazanium;bis((4-butan-2-ylphenyl)methyl-trimethylazanium);tetrakis(2,2-dimethylbutanoic acid);pentachloride

benzyl-[(4-butan-2-ylphenyl)methyl]-dimethylazanium;tris(butan-2-ylbenzene);4-butan-2-ylbenzoic acid;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-4-methylbenzene;(4-butan-2-ylphenyl)methyl-diethyl-methylazanium;(4-butan-2-ylphenyl)methyl-dimethyl-phenylazanium;bis((4-butan-2-ylphenyl)methyl-trimethylazanium);tetrakis(2,2-dimethylbutanoic acid);pentachloride (PubChem CID 158578097) has the molecular formula C173H272Cl5N5O10 and a molecular weight of 2759.37 g/mol. Its IUPAC name is benzyl-[(4-butan-2-ylphenyl)methyl]-dimethylazanium;tris(butan-2-ylbenzene);4-butan-2-ylbenzoic acid;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-4-methylbenzene;(4-butan-2-ylphenyl)methyl-diethyl-methylazanium;(4-butan-2-ylphenyl)methyl-dimethyl-phenylazanium;bis((4-butan-2-ylphenyl)methyl-trimethylazanium);tetrakis(2,2-dimethylbutanoic acid);pentachloride.

Molecular Properties

Compound Namebenzyl-[(4-butan-2-ylphenyl)methyl]-dimethylazanium;tris(butan-2-ylbenzene);4-butan-2-ylbenzoic acid;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-4-methylbenzene;(4-butan-2-ylphenyl)methyl-diethyl-methylazanium;(4-butan-2-ylphenyl)methyl-dimethyl-phenylazanium;bis((4-butan-2-ylphenyl)methyl-trimethylazanium);tetrakis(2,2-dimethylbutanoic acid);pentachloride
PubChem CID158578097
Molecular FormulaC173H272Cl5N5O10
Molecular Weight2759.37 g/mol
Exact Mass2754.94
IUPAC Namebenzyl-[(4-butan-2-ylphenyl)methyl]-dimethylazanium;tris(butan-2-ylbenzene);4-butan-2-ylbenzoic acid;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-4-methylbenzene;(4-butan-2-ylphenyl)methyl-diethyl-methylazanium;(4-butan-2-ylphenyl)methyl-dimethyl-phenylazanium;bis((4-butan-2-ylphenyl)methyl-trimethylazanium);tetrakis(2,2-dimethylbutanoic acid);pentachloride
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(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)Cc2ccccc2)cc1.CCC(C)c1ccc(C[N+](C)(C)c2ccccc2)cc1.CCC(C)c1ccc(C[N+](C)(CC)CC)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C20H28N.C19H26N.C16H28N.2C14H24N.C14H22.C11H14O2.C11H16.3C10H14.4C6H12O2.5ClH/c1-5-17(2)20-13-11-19(12-14-20)16-21(3,4)15-18-9-7-6-8-10-18;1-5-16(2)18-13-11-17(12-14-18)15-20(3,4)19-9-7-6-8-10-19;1-6-14(4)16-11-9-15(10-12-16)13-17(5,7-2)8-3;2*1-6-12(2)14-9-7-13(8-10-14)11-15(3,4)5;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-4-10(3)11-7-5-9(2)6-8-11;3*1-3-9(2)10-7-5-4-6-8-10;4*1-4-6(2,3)5(7)8;;;;;/h6-14,17H,5,15-16H2,1-4H3;6-14,16H,5,15H2,1-4H3;9-12,14H,6-8,13H2,1-5H3;2*7-10,12H,6,11H2,1-5H3;7-11H,6H2,1-5H3;4-8H,3H2,1-2H3,(H,12,13);5-8,10H,4H2,1-3H3;3*4-9H,3H2,1-2H3;4*4H2,1-3H3,(H,7,8);5*1H/q5*+1;;;;;;;;;;;;;;;/p-5
InChIKeyABKYONOESHDKCS-UHFFFAOYSA-I
XLogP32.50
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms193
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002759.37
LogP ≤ 532.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl-[(4-butan-2-ylphenyl)methyl]-dimethylazanium;tris(butan-2-ylbenzene);4-butan-2-ylbenzoic acid;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-4-methylbenzene;(4-butan-2-ylphenyl)methyl-diethyl-methylazanium;(4-butan-2-ylphenyl)methyl-dimethyl-phenylazanium;bis((4-butan-2-ylphenyl)methyl-trimethylazanium);tetrakis(2,2-dimethylbutanoic acid);pentachloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(4-butan-2-ylphenyl)methyl]-dimethylazanium;tris(butan-2-ylbenzene);4-butan-2-ylbenzoic acid;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-4-methylbenzene;(4-butan-2-ylphenyl)methyl-diethyl-methylazanium;(4-butan-2-ylphenyl)methyl-dimethyl-phenylazanium;bis((4-butan-2-ylphenyl)methyl-trimethylazanium);tetrakis(2,2-dimethylbutanoic acid);pentachloride?
The IUPAC name of benzyl-[(4-butan-2-ylphenyl)methyl]-dimethylazanium;tris(butan-2-ylbenzene);4-butan-2-ylbenzoic acid;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-4-methylbenzene;(4-butan-2-ylphenyl)methyl-diethyl-methylazanium;(4-butan-2-ylphenyl)methyl-dimethyl-phenylazanium;bis((4-butan-2-ylphenyl)methyl-trimethylazanium);tetrakis(2,2-dimethylbutanoic acid);pentachloride (CID 158578097) is benzyl-[(4-butan-2-ylphenyl)methyl]-dimethylazanium;tris(butan-2-ylbenzene);4-butan-2-ylbenzoic acid;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-4-methylbenzene;(4-butan-2-ylphenyl)methyl-diethyl-methylazanium;(4-butan-2-ylphenyl)methyl-dimethyl-phenylazanium;bis((4-butan-2-ylphenyl)methyl-trimethylazanium);tetrakis(2,2-dimethylbutanoic acid);pentachloride.
What is the SMILES notation for benzyl-[(4-butan-2-ylphenyl)methyl]-dimethylazanium;tris(butan-2-ylbenzene);4-butan-2-ylbenzoic acid;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-4-methylbenzene;(4-butan-2-ylphenyl)methyl-diethyl-methylazanium;(4-butan-2-ylphenyl)methyl-dimethyl-phenylazanium;bis((4-butan-2-ylphenyl)methyl-trimethylazanium);tetrakis(2,2-dimethylbutanoic acid);pentachloride?
The canonical SMILES for benzyl-[(4-butan-2-ylphenyl)methyl]-dimethylazanium;tris(butan-2-ylbenzene);4-butan-2-ylbenzoic acid;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-4-methylbenzene;(4-butan-2-ylphenyl)methyl-diethyl-methylazanium;(4-butan-2-ylphenyl)methyl-dimethyl-phenylazanium;bis((4-butan-2-ylphenyl)methyl-trimethylazanium);tetrakis(2,2-dimethylbutanoic acid);pentachloride is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccc(C(C)(C)C)cc1.CCC(C)c1ccc(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)Cc2ccccc2)cc1.CCC(C)c1ccc(C[N+](C)(C)c2ccccc2)cc1.CCC(C)c1ccc(C[N+](C)(CC)CC)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of benzyl-[(4-butan-2-ylphenyl)methyl]-dimethylazanium;tris(butan-2-ylbenzene);4-butan-2-ylbenzoic acid;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-4-methylbenzene;(4-butan-2-ylphenyl)methyl-diethyl-methylazanium;(4-butan-2-ylphenyl)methyl-dimethyl-phenylazanium;bis((4-butan-2-ylphenyl)methyl-trimethylazanium);tetrakis(2,2-dimethylbutanoic acid);pentachloride?
The InChIKey is ABKYONOESHDKCS-UHFFFAOYSA-I. The full InChI is InChI=1S/C20H28N.C19H26N.C16H28N.2C14H24N.C14H22.C11H14O2.C11H16.3C10H14.4C6H12O2.5ClH/c1-5-17(2)20-13-11-19(12-14-20)16-21(3,4)15-18-9-7-6-8-10-18;1-5-16(2)18-13-11-17(12-14-18)15-20(3,4)19-9-7-6-8-10-19;1-6-14(4)16-11-9-15(10-12-16)13-17(5,7-2)8-3;2*1-6-12(2)14-9-7-13(8-10-14)11-15(3,4)5;1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-4-10(3)11-7-5-9(2)6-8-11;3*1-3-9(2)10-7-5-4-6-8-10;4*1-4-6(2,3)5(7)8;;;;;/h6-14,17H,5,15-16H2,1-4H3;6-14,16H,5,15H2,1-4H3;9-12,14H,6-8,13H2,1-5H3;2*7-10,12H,6,11H2,1-5H3;7-11H,6H2,1-5H3;4-8H,3H2,1-2H3,(H,12,13);5-8,10H,4H2,1-3H3;3*4-9H,3H2,1-2H3;4*4H2,1-3H3,(H,7,8);5*1H/q5*+1;;;;;;;;;;;;;;;/p-5.
What are the key properties of benzyl-[(4-butan-2-ylphenyl)methyl]-dimethylazanium;tris(butan-2-ylbenzene);4-butan-2-ylbenzoic acid;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-4-methylbenzene;(4-butan-2-ylphenyl)methyl-diethyl-methylazanium;(4-butan-2-ylphenyl)methyl-dimethyl-phenylazanium;bis((4-butan-2-ylphenyl)methyl-trimethylazanium);tetrakis(2,2-dimethylbutanoic acid);pentachloride?
benzyl-[(4-butan-2-ylphenyl)methyl]-dimethylazanium;tris(butan-2-ylbenzene);4-butan-2-ylbenzoic acid;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-4-methylbenzene;(4-butan-2-ylphenyl)methyl-diethyl-methylazanium;(4-butan-2-ylphenyl)methyl-dimethyl-phenylazanium;bis((4-butan-2-ylphenyl)methyl-trimethylazanium);tetrakis(2,2-dimethylbutanoic acid);pentachloride has a molecular weight of 2759.37 g/mol, XLogP of 32.50, 46 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(4-butan-2-ylphenyl)methyl]-dimethylazanium;tris(butan-2-ylbenzene);4-butan-2-ylbenzoic acid;1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-4-methylbenzene;(4-butan-2-ylphenyl)methyl-diethyl-methylazanium;(4-butan-2-ylphenyl)methyl-dimethyl-phenylazanium;bis((4-butan-2-ylphenyl)methyl-trimethylazanium);tetrakis(2,2-dimethylbutanoic acid);pentachloride is sourced from PubChem (CID 158578097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).