2-[bis(2-hydroxyethyl)amino]ethanol;tert-butyl 4-hydroxypiperidine-1-carboxylate;2-carboxyphenolate;N,N-dibutylaniline;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)

C119H157N7O16S3 — CID 157389177

About 2-[bis(2-hydroxyethyl)amino]ethanol;tert-butyl 4-hydroxypiperidine-1-carboxylate;2-carboxyphenolate;N,N-dibutylaniline;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)

2-[bis(2-hydroxyethyl)amino]ethanol;tert-butyl 4-hydroxypiperidine-1-carboxylate;2-carboxyphenolate;N,N-dibutylaniline;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium) (PubChem CID 157389177) has the molecular formula C119H157N7O16S3 and a molecular weight of 2037.80 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;tert-butyl 4-hydroxypiperidine-1-carboxylate;2-carboxyphenolate;N,N-dibutylaniline;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-[bis(2-hydroxyethyl)amino]ethanol;tert-butyl 4-hydroxypiperidine-1-carboxylate;2-carboxyphenolate;N,N-dibutylaniline;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)
• PubChem CID: 157389177
• Molecular Formula: C119H157N7O16S3
• Molecular Weight: 2037.80 g/mol
• Exact Mass: 2036.08
• IUPAC Name: 2-[bis(2-hydroxyethyl)amino]ethanol;tert-butyl 4-hydroxypiperidine-1-carboxylate;2-carboxyphenolate;N,N-dibutylaniline;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)
• SMILES: CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)c1cccc(C(C)C)c1N.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCC(C)(C)OC(=O)N1CCC(O)CC1.CCCCN(CCCC)c1ccccc1.O=C(O)c1ccccc1[O-].OCCN(CCO)CCO.c1ccc(-c2nc3ccccc3[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H15S.C14H23N.C13H10N2.C12H19N.C11H21NO3.C10H19NO3.C10H16O4S.C7H6O3.C6H15NO3/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-4-11(2,3)15-10(14)12-7-5-9(13)6-8-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;8-6-4-2-1-3-5(6)7(9)10;8-4-1-7(2-5-9)3-6-10/h2*1-15H;7-11H,3-6,12-13H2,1-2H3;1-9H,(H,14,15);5-9H,13H2,1-4H3;9,13H,4-8H2,1-3H3;8,12H,4-7H2,1-3H3;7H,3-6H2,1-2H3,(H,12,13,14);1-4,8H,(H,9,10);8-10H,1-6H2/q2*+1;;;;;;;;/p-2
• InChIKey: BLUGOHJNTHDHQR-UHFFFAOYSA-L
• XLogP: 23.20
• TPSA: 356.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2037.80
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;tert-butyl 4-hydroxypiperidine-1-carboxylate;2-carboxyphenolate;N,N-dibutylaniline;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)?

The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;tert-butyl 4-hydroxypiperidine-1-carboxylate;2-carboxyphenolate;N,N-dibutylaniline;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium) (CID 157389177) is 2-[bis(2-hydroxyethyl)amino]ethanol;tert-butyl 4-hydroxypiperidine-1-carboxylate;2-carboxyphenolate;N,N-dibutylaniline;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium).

What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;tert-butyl 4-hydroxypiperidine-1-carboxylate;2-carboxyphenolate;N,N-dibutylaniline;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)?

The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;tert-butyl 4-hydroxypiperidine-1-carboxylate;2-carboxyphenolate;N,N-dibutylaniline;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium) is CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)c1cccc(C(C)C)c1N.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCC(C)(C)OC(=O)N1CCC(O)CC1.CCCCN(CCCC)c1ccccc1.O=C(O)c1ccccc1[O-].OCCN(CCO)CCO.c1ccc(-c2nc3ccccc3[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;tert-butyl 4-hydroxypiperidine-1-carboxylate;2-carboxyphenolate;N,N-dibutylaniline;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)?

The InChIKey is BLUGOHJNTHDHQR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.C14H23N.C13H10N2.C12H19N.C11H21NO3.C10H19NO3.C10H16O4S.C7H6O3.C6H15NO3/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-4-11(2,3)15-10(14)12-7-5-9(13)6-8-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;8-6-4-2-1-3-5(6)7(9)10;8-4-1-7(2-5-9)3-6-10/h2*1-15H;7-11H,3-6,12-13H2,1-2H3;1-9H,(H,14,15);5-9H,13H2,1-4H3;9,13H,4-8H2,1-3H3;8,12H,4-7H2,1-3H3;7H,3-6H2,1-2H3,(H,12,13,14);1-4,8H,(H,9,10);8-10H,1-6H2/q2*+1;;;;;;;;/p-2.

What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;tert-butyl 4-hydroxypiperidine-1-carboxylate;2-carboxyphenolate;N,N-dibutylaniline;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)?

2-[bis(2-hydroxyethyl)amino]ethanol;tert-butyl 4-hydroxypiperidine-1-carboxylate;2-carboxyphenolate;N,N-dibutylaniline;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium) has a molecular weight of 2037.80 g/mol, XLogP of 23.20, 27 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(2-hydroxyethyl)amino]ethanol;tert-butyl 4-hydroxypiperidine-1-carboxylate;2-carboxyphenolate;N,N-dibutylaniline;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2,6-di(propan-2-yl)aniline;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium) is sourced from PubChem (CID 157389177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).