bis(butan-2-ylbenzene);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;tris(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;bis(2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium);2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methylbutanamide);tris(2-methylbutanoic acid);trichloride

C172H350Cl3N18O31+5 — CID 159341062

About bis(butan-2-ylbenzene);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;tris(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;bis(2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium);2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methylbutanamide);tris(2-methylbutanoic acid);trichloride

bis(butan-2-ylbenzene);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;tris(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;bis(2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium);2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methylbutanamide);tris(2-methylbutanoic acid);trichloride (PubChem CID 159341062) has the molecular formula C172H350Cl3N18O31+5 and a molecular weight of 3273.15 g/mol. Its IUPAC name is bis(butan-2-ylbenzene);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;tris(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;bis(2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium);2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methylbutanamide);tris(2-methylbutanoic acid);trichloride.

Molecular Properties

• Compound Name: bis(butan-2-ylbenzene);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;tris(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;bis(2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium);2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methylbutanamide);tris(2-methylbutanoic acid);trichloride
• PubChem CID: 159341062
• Molecular Formula: C172H350Cl3N18O31+5
• Molecular Weight: 3273.15 g/mol
• Exact Mass: 3269.54
• IUPAC Name: bis(butan-2-ylbenzene);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;tris(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;bis(2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium);2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methylbutanamide);tris(2-methylbutanoic acid);trichloride
• SMILES: CCC(C)(C)C(=O)NCCC[N+](C)(C)C.CCC(C)(C)C(=O)NCCC[N+](C)(C)C.CCC(C)(C)C(=O)NCCC[N+](C)(C)C.CCC(C)(C)C(=O)NCCC[N+](C)(C)C(=O)[O-].CCC(C)(C)C(=O)OCCN(C)C.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCC[N+](C)(C)C.CCC(C)(C)C(=O)OCC[N+](C)(C)C.CCC(C)(C)C(=O)OCC[NH+](C)C.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(CC(C)(C)C(=O)OCC[N+](C)(C)C)C(=O)NCNC(=O)C(CC)CC(C)(C)C(=O)OCC[N+](C)(C)C.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C29H56N4O6.C12H24N2O3.3C12H26N2O.2C11H24NO2.2C10H21NO2.2C10H14.C8H16O3.2C5H11NO.3C5H10O2.3ClH/c1-13-22(19-28(3,4)26(36)38-17-15-32(7,8)9)24(34)30-21-31-25(35)23(14-2)20-29(5,6)27(37)39-18-16-33(10,11)12;1-6-12(2,3)10(15)13-8-7-9-14(4,5)11(16)17;3*1-7-12(2,3)11(15)13-9-8-10-14(4,5)6;2*1-7-11(2,3)10(13)14-9-8-12(4,5)6;2*1-6-10(2,3)9(12)13-8-7-11(4)5;2*1-3-9(2)10-7-5-4-6-8-10;1-4-8(2,3)7(10)11-6-5-9;5*1-3-4(2)5(6)7;;;/h22-23H,13-21H2,1-12H3;6-9H2,1-5H3,(H-,13,15,16,17);3*7-10H2,1-6H3;2*7-9H2,1-6H3;2*6-8H2,1-5H3;2*4-9H,3H2,1-2H3;9H,4-6H2,1-3H3;2*4H,3H2,1-2H3,(H2,6,7);3*4H,3H2,1-2H3,(H,6,7);3*1H/q;;;;;2*+1;;;;;;;;;;;;;/p+3
• InChIKey: FFJZQQQZRCIVRP-UHFFFAOYSA-Q
• XLogP: 15.55
• TPSA: 624.82 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 80
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3273.15
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(butan-2-ylbenzene);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;tris(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;bis(2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium);2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methylbutanamide);tris(2-methylbutanoic acid);trichloride?

The IUPAC name of bis(butan-2-ylbenzene);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;tris(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;bis(2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium);2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methylbutanamide);tris(2-methylbutanoic acid);trichloride (CID 159341062) is bis(butan-2-ylbenzene);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;tris(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;bis(2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium);2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methylbutanamide);tris(2-methylbutanoic acid);trichloride.

What is the SMILES notation for bis(butan-2-ylbenzene);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;tris(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;bis(2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium);2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methylbutanamide);tris(2-methylbutanoic acid);trichloride?

The canonical SMILES for bis(butan-2-ylbenzene);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;tris(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;bis(2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium);2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methylbutanamide);tris(2-methylbutanoic acid);trichloride is CCC(C)(C)C(=O)NCCC[N+](C)(C)C.CCC(C)(C)C(=O)NCCC[N+](C)(C)C.CCC(C)(C)C(=O)NCCC[N+](C)(C)C.CCC(C)(C)C(=O)NCCC[N+](C)(C)C(=O)[O-].CCC(C)(C)C(=O)OCCN(C)C.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCC[N+](C)(C)C.CCC(C)(C)C(=O)OCC[N+](C)(C)C.CCC(C)(C)C(=O)OCC[NH+](C)C.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(N)=O.CCC(C)C(N)=O.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(CC(C)(C)C(=O)OCC[N+](C)(C)C)C(=O)NCNC(=O)C(CC)CC(C)(C)C(=O)OCC[N+](C)(C)C.[Cl-].[Cl-].[Cl-].

What is the InChIKey of bis(butan-2-ylbenzene);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;tris(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;bis(2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium);2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methylbutanamide);tris(2-methylbutanoic acid);trichloride?

The InChIKey is FFJZQQQZRCIVRP-UHFFFAOYSA-Q. The full InChI is InChI=1S/C29H56N4O6.C12H24N2O3.3C12H26N2O.2C11H24NO2.2C10H21NO2.2C10H14.C8H16O3.2C5H11NO.3C5H10O2.3ClH/c1-13-22(19-28(3,4)26(36)38-17-15-32(7,8)9)24(34)30-21-31-25(35)23(14-2)20-29(5,6)27(37)39-18-16-33(10,11)12;1-6-12(2,3)10(15)13-8-7-9-14(4,5)11(16)17;3*1-7-12(2,3)11(15)13-9-8-10-14(4,5)6;2*1-7-11(2,3)10(13)14-9-8-12(4,5)6;2*1-6-10(2,3)9(12)13-8-7-11(4)5;2*1-3-9(2)10-7-5-4-6-8-10;1-4-8(2,3)7(10)11-6-5-9;5*1-3-4(2)5(6)7;;;/h22-23H,13-21H2,1-12H3;6-9H2,1-5H3,(H-,13,15,16,17);3*7-10H2,1-6H3;2*7-9H2,1-6H3;2*6-8H2,1-5H3;2*4-9H,3H2,1-2H3;9H,4-6H2,1-3H3;2*4H,3H2,1-2H3,(H2,6,7);3*4H,3H2,1-2H3,(H,6,7);3*1H/q;;;;;2*+1;;;;;;;;;;;;;/p+3.

What are the key properties of bis(butan-2-ylbenzene);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;tris(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;bis(2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium);2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methylbutanamide);tris(2-methylbutanoic acid);trichloride?

bis(butan-2-ylbenzene);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;tris(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;bis(2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium);2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methylbutanamide);tris(2-methylbutanoic acid);trichloride has a molecular weight of 3273.15 g/mol, XLogP of 15.55, 80 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for bis(butan-2-ylbenzene);2-(dimethylamino)ethyl 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]formate;tris(3-(2,2-dimethylbutanoylamino)propyl-trimethylazanium);2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;bis(2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium);2-[4-[[[2-ethyl-4,4-dimethyl-5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]methylcarbamoyl]-2,2-dimethylhexanoyl]oxyethyl-trimethylazanium;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methylbutanamide);tris(2-methylbutanoic acid);trichloride is sourced from PubChem (CID 159341062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).