pentakis(butan-2-ylbenzene);(4-butan-2-ylphenyl)methyl-bis(pent-4-enyl)-pentylazanium;2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;diethyl-[2-(2-methylbutanoylamino)ethyl]-propylazanium;diethyl-methyl-[2-(2-methylbutanoylamino)ethyl]azanium;ethyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;tris(2-methylbutanoic acid);trimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;pentachloride

C153H271Cl5N10O14 — CID 160895710

IUPACpentakis(butan-2-ylbenzene);(4-butan-2-ylphenyl)methyl-bis(pent-4-enyl)-pentylazanium;2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;diethyl-[2-(2-methylbutanoylamino)ethyl]-propylazanium;diethyl-methyl-[2-(2-methylbutanoylamino)ethyl]azanium;ethyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;tris(2-methylbutanoic acid);trimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;pentachloride
SMILESC=CCCC[N+](CCCC=C)(CCCCC)Cc1ccc(C(C)CC)cc1.CCC(C)C(=O)NCC[N+](C)(C)C.CCC(C)C(=O)NCC[N+](C)(C)CC.CCC(C)C(=O)NCC[N+](C)(CC)CC.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)c1ccc(CN(CC(=O)O)CC(=O)O)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC[N+](CC)(CC)CCNC(=O)C(C)CC.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C26H44N.C15H21NO4.C14H30N2O.C12H26N2O.C11H24N2O.C10H22N2O.5C10H14.3C5H10O2.5ClH/c1-6-10-13-20-27(21-14-11-7-2,22-15-12-8-3)23-25-16-18-26(19-17-25)24(5)9-4;1-3-11(2)13-6-4-12(5-7-13)8-16(9-14(17)18)10-15(19)20;1-6-11-16(8-3,9-4)12-10-15-14(17)13(5)7-2;1-6-11(4)12(15)13-9-10-14(5,7-2)8-3;1-6-10(3)11(14)12-8-9-13(4,5)7-2;1-6-9(2)10(13)11-7-8-12(3,4)5;5*1-3-9(2)10-7-5-4-6-8-10;3*1-3-4(2)5(6)7;;;;;/h6-7,16-19,24H,1-2,8-15,20-23H2,3-5H3;4-7,11H,3,8-10H2,1-2H3,(H,17,18)(H,19,20);13H,6-12H2,1-5H3;11H,6-10H2,1-5H3;10H,6-9H2,1-5H3;9H,6-8H2,1-5H3;5*4-9H,3H2,1-2H3;3*4H,3H2,1-2H3,(H,6,7);5*1H/q+1;;;;;;;;;;;;;;;;;;/p-1
InChIKeyADWCRPAUBBODAE-UHFFFAOYSA-M
MW2652.17 g/mol
LogP20.33
Rot. Bonds67

About pentakis(butan-2-ylbenzene);(4-butan-2-ylphenyl)methyl-bis(pent-4-enyl)-pentylazanium;2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;diethyl-[2-(2-methylbutanoylamino)ethyl]-propylazanium;diethyl-methyl-[2-(2-methylbutanoylamino)ethyl]azanium;ethyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;tris(2-methylbutanoic acid);trimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;pentachloride

pentakis(butan-2-ylbenzene);(4-butan-2-ylphenyl)methyl-bis(pent-4-enyl)-pentylazanium;2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;diethyl-[2-(2-methylbutanoylamino)ethyl]-propylazanium;diethyl-methyl-[2-(2-methylbutanoylamino)ethyl]azanium;ethyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;tris(2-methylbutanoic acid);trimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;pentachloride (PubChem CID 160895710) has the molecular formula C153H271Cl5N10O14 and a molecular weight of 2652.17 g/mol. Its IUPAC name is pentakis(butan-2-ylbenzene);(4-butan-2-ylphenyl)methyl-bis(pent-4-enyl)-pentylazanium;2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;diethyl-[2-(2-methylbutanoylamino)ethyl]-propylazanium;diethyl-methyl-[2-(2-methylbutanoylamino)ethyl]azanium;ethyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;tris(2-methylbutanoic acid);trimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;pentachloride.

Molecular Properties

Compound Namepentakis(butan-2-ylbenzene);(4-butan-2-ylphenyl)methyl-bis(pent-4-enyl)-pentylazanium;2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;diethyl-[2-(2-methylbutanoylamino)ethyl]-propylazanium;diethyl-methyl-[2-(2-methylbutanoylamino)ethyl]azanium;ethyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;tris(2-methylbutanoic acid);trimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;pentachloride
PubChem CID160895710
Molecular FormulaC153H271Cl5N10O14
Molecular Weight2652.17 g/mol
Exact Mass2647.92
IUPAC Namepentakis(butan-2-ylbenzene);(4-butan-2-ylphenyl)methyl-bis(pent-4-enyl)-pentylazanium;2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;diethyl-[2-(2-methylbutanoylamino)ethyl]-propylazanium;diethyl-methyl-[2-(2-methylbutanoylamino)ethyl]azanium;ethyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;tris(2-methylbutanoic acid);trimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;pentachloride
SMILESC=CCCC[N+](CCCC=C)(CCCCC)Cc1ccc(C(C)CC)cc1.CCC(C)C(=O)NCC[N+](C)(C)C.CCC(C)C(=O)NCC[N+](C)(C)CC.CCC(C)C(=O)NCC[N+](C)(CC)CC.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)c1ccc(CN(CC(=O)O)CC(=O)O)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC[N+](CC)(CC)CCNC(=O)C(C)CC.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C26H44N.C15H21NO4.C14H30N2O.C12H26N2O.C11H24N2O.C10H22N2O.5C10H14.3C5H10O2.5ClH/c1-6-10-13-20-27(21-14-11-7-2,22-15-12-8-3)23-25-16-18-26(19-17-25)24(5)9-4;1-3-11(2)13-6-4-12(5-7-13)8-16(9-14(17)18)10-15(19)20;1-6-11-16(8-3,9-4)12-10-15-14(17)13(5)7-2;1-6-11(4)12(15)13-9-10-14(5,7-2)8-3;1-6-10(3)11(14)12-8-9-13(4,5)7-2;1-6-9(2)10(13)11-7-8-12(3,4)5;5*1-3-9(2)10-7-5-4-6-8-10;3*1-3-4(2)5(6)7;;;;;/h6-7,16-19,24H,1-2,8-15,20-23H2,3-5H3;4-7,11H,3,8-10H2,1-2H3,(H,17,18)(H,19,20);13H,6-12H2,1-5H3;11H,6-10H2,1-5H3;10H,6-9H2,1-5H3;9H,6-8H2,1-5H3;5*4-9H,3H2,1-2H3;3*4H,3H2,1-2H3,(H,6,7);5*1H/q+1;;;;;;;;;;;;;;;;;;/p-1
InChIKeyADWCRPAUBBODAE-UHFFFAOYSA-M
XLogP20.33
TPSA306.14 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds67
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002652.17
LogP ≤ 520.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze pentakis(butan-2-ylbenzene);(4-butan-2-ylphenyl)methyl-bis(pent-4-enyl)-pentylazanium;2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;diethyl-[2-(2-methylbutanoylamino)ethyl]-propylazanium;diethyl-methyl-[2-(2-methylbutanoylamino)ethyl]azanium;ethyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;tris(2-methylbutanoic acid);trimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;pentachloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentakis(butan-2-ylbenzene);(4-butan-2-ylphenyl)methyl-bis(pent-4-enyl)-pentylazanium;2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;diethyl-[2-(2-methylbutanoylamino)ethyl]-propylazanium;diethyl-methyl-[2-(2-methylbutanoylamino)ethyl]azanium;ethyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;tris(2-methylbutanoic acid);trimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;pentachloride?
The IUPAC name of pentakis(butan-2-ylbenzene);(4-butan-2-ylphenyl)methyl-bis(pent-4-enyl)-pentylazanium;2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;diethyl-[2-(2-methylbutanoylamino)ethyl]-propylazanium;diethyl-methyl-[2-(2-methylbutanoylamino)ethyl]azanium;ethyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;tris(2-methylbutanoic acid);trimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;pentachloride (CID 160895710) is pentakis(butan-2-ylbenzene);(4-butan-2-ylphenyl)methyl-bis(pent-4-enyl)-pentylazanium;2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;diethyl-[2-(2-methylbutanoylamino)ethyl]-propylazanium;diethyl-methyl-[2-(2-methylbutanoylamino)ethyl]azanium;ethyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;tris(2-methylbutanoic acid);trimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;pentachloride.
What is the SMILES notation for pentakis(butan-2-ylbenzene);(4-butan-2-ylphenyl)methyl-bis(pent-4-enyl)-pentylazanium;2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;diethyl-[2-(2-methylbutanoylamino)ethyl]-propylazanium;diethyl-methyl-[2-(2-methylbutanoylamino)ethyl]azanium;ethyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;tris(2-methylbutanoic acid);trimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;pentachloride?
The canonical SMILES for pentakis(butan-2-ylbenzene);(4-butan-2-ylphenyl)methyl-bis(pent-4-enyl)-pentylazanium;2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;diethyl-[2-(2-methylbutanoylamino)ethyl]-propylazanium;diethyl-methyl-[2-(2-methylbutanoylamino)ethyl]azanium;ethyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;tris(2-methylbutanoic acid);trimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;pentachloride is C=CCCC[N+](CCCC=C)(CCCCC)Cc1ccc(C(C)CC)cc1.CCC(C)C(=O)NCC[N+](C)(C)C.CCC(C)C(=O)NCC[N+](C)(C)CC.CCC(C)C(=O)NCC[N+](C)(CC)CC.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)c1ccc(CN(CC(=O)O)CC(=O)O)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC[N+](CC)(CC)CCNC(=O)C(C)CC.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of pentakis(butan-2-ylbenzene);(4-butan-2-ylphenyl)methyl-bis(pent-4-enyl)-pentylazanium;2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;diethyl-[2-(2-methylbutanoylamino)ethyl]-propylazanium;diethyl-methyl-[2-(2-methylbutanoylamino)ethyl]azanium;ethyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;tris(2-methylbutanoic acid);trimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;pentachloride?
The InChIKey is ADWCRPAUBBODAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H44N.C15H21NO4.C14H30N2O.C12H26N2O.C11H24N2O.C10H22N2O.5C10H14.3C5H10O2.5ClH/c1-6-10-13-20-27(21-14-11-7-2,22-15-12-8-3)23-25-16-18-26(19-17-25)24(5)9-4;1-3-11(2)13-6-4-12(5-7-13)8-16(9-14(17)18)10-15(19)20;1-6-11-16(8-3,9-4)12-10-15-14(17)13(5)7-2;1-6-11(4)12(15)13-9-10-14(5,7-2)8-3;1-6-10(3)11(14)12-8-9-13(4,5)7-2;1-6-9(2)10(13)11-7-8-12(3,4)5;5*1-3-9(2)10-7-5-4-6-8-10;3*1-3-4(2)5(6)7;;;;;/h6-7,16-19,24H,1-2,8-15,20-23H2,3-5H3;4-7,11H,3,8-10H2,1-2H3,(H,17,18)(H,19,20);13H,6-12H2,1-5H3;11H,6-10H2,1-5H3;10H,6-9H2,1-5H3;9H,6-8H2,1-5H3;5*4-9H,3H2,1-2H3;3*4H,3H2,1-2H3,(H,6,7);5*1H/q+1;;;;;;;;;;;;;;;;;;/p-1.
What are the key properties of pentakis(butan-2-ylbenzene);(4-butan-2-ylphenyl)methyl-bis(pent-4-enyl)-pentylazanium;2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;diethyl-[2-(2-methylbutanoylamino)ethyl]-propylazanium;diethyl-methyl-[2-(2-methylbutanoylamino)ethyl]azanium;ethyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;tris(2-methylbutanoic acid);trimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;pentachloride?
pentakis(butan-2-ylbenzene);(4-butan-2-ylphenyl)methyl-bis(pent-4-enyl)-pentylazanium;2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;diethyl-[2-(2-methylbutanoylamino)ethyl]-propylazanium;diethyl-methyl-[2-(2-methylbutanoylamino)ethyl]azanium;ethyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;tris(2-methylbutanoic acid);trimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;pentachloride has a molecular weight of 2652.17 g/mol, XLogP of 20.33, 67 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(butan-2-ylbenzene);(4-butan-2-ylphenyl)methyl-bis(pent-4-enyl)-pentylazanium;2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid;diethyl-[2-(2-methylbutanoylamino)ethyl]-propylazanium;diethyl-methyl-[2-(2-methylbutanoylamino)ethyl]azanium;ethyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;tris(2-methylbutanoic acid);trimethyl-[2-(2-methylbutanoylamino)ethyl]azanium;pentachloride is sourced from PubChem (CID 160895710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).