tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-carboxyphenolate;2-[dodecyl(dimethyl)azaniumyl]acetate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-morpholin-4-ylethyl dodecanoate;tetrabutylazanium;triphenylsulfanium

C104H160N5O11S+ — CID 162040874

IUPACtert-butyl 2-phenylbenzimidazole-1-carboxylate;2-carboxyphenolate;2-[dodecyl(dimethyl)azaniumyl]acetate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-morpholin-4-ylethyl dodecanoate;tetrabutylazanium;triphenylsulfanium
SMILESCC(C)(C)OC(=O)n1c(-c2ccccc2)nc2ccccc21.CCC12CCC(CC1=O)C2(C)C.CCCCCCCCCCCC(=O)OCCN1CCOCC1.CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1ccccc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H18N2O2.C18H35NO3.C18H15S.C16H33NO2.C16H36N.C11H18O.C7H6O3/c1-18(2,3)22-17(21)20-15-12-8-7-11-14(15)19-16(20)13-9-5-4-6-10-13;1-2-3-4-5-6-7-8-9-10-11-18(20)22-17-14-19-12-15-21-16-13-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4-11-6-5-8(7-9(11)12)10(11,2)3;8-6-4-2-1-3-5(6)7(9)10/h4-12H,1-3H3;2-17H2,1H3;1-15H;4-15H2,1-3H3;5-16H2,1-4H3;8H,4-7H2,1-3H3;1-4,8H,(H,9,10)/q;;+1;;+1;;/p-1
InChIKeyYXGLGUUGMOECIU-UHFFFAOYSA-M
MW1688.51 g/mol
LogP24.04
Rot. Bonds44

About tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-carboxyphenolate;2-[dodecyl(dimethyl)azaniumyl]acetate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-morpholin-4-ylethyl dodecanoate;tetrabutylazanium;triphenylsulfanium

tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-carboxyphenolate;2-[dodecyl(dimethyl)azaniumyl]acetate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-morpholin-4-ylethyl dodecanoate;tetrabutylazanium;triphenylsulfanium (PubChem CID 162040874) has the molecular formula C104H160N5O11S+ and a molecular weight of 1688.51 g/mol. Its IUPAC name is tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-carboxyphenolate;2-[dodecyl(dimethyl)azaniumyl]acetate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-morpholin-4-ylethyl dodecanoate;tetrabutylazanium;triphenylsulfanium.

Molecular Properties

Compound Nametert-butyl 2-phenylbenzimidazole-1-carboxylate;2-carboxyphenolate;2-[dodecyl(dimethyl)azaniumyl]acetate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-morpholin-4-ylethyl dodecanoate;tetrabutylazanium;triphenylsulfanium
PubChem CID162040874
Molecular FormulaC104H160N5O11S+
Molecular Weight1688.51 g/mol
Exact Mass1687.18
IUPAC Nametert-butyl 2-phenylbenzimidazole-1-carboxylate;2-carboxyphenolate;2-[dodecyl(dimethyl)azaniumyl]acetate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-morpholin-4-ylethyl dodecanoate;tetrabutylazanium;triphenylsulfanium
SMILESCC(C)(C)OC(=O)n1c(-c2ccccc2)nc2ccccc21.CCC12CCC(CC1=O)C2(C)C.CCCCCCCCCCCC(=O)OCCN1CCOCC1.CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1ccccc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H18N2O2.C18H35NO3.C18H15S.C16H33NO2.C16H36N.C11H18O.C7H6O3/c1-18(2,3)22-17(21)20-15-12-8-7-11-14(15)19-16(20)13-9-5-4-6-10-13;1-2-3-4-5-6-7-8-9-10-11-18(20)22-17-14-19-12-15-21-16-13-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4-11-6-5-8(7-9(11)12)10(11,2)3;8-6-4-2-1-3-5(6)7(9)10/h4-12H,1-3H3;2-17H2,1H3;1-15H;4-15H2,1-3H3;5-16H2,1-4H3;8H,4-7H2,1-3H3;1-4,8H,(H,9,10)/q;;+1;;+1;;/p-1
InChIKeyYXGLGUUGMOECIU-UHFFFAOYSA-M
XLogP24.04
TPSA200.45 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds44
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001688.51
LogP ≤ 524.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-carboxyphenolate;2-[dodecyl(dimethyl)azaniumyl]acetate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-morpholin-4-ylethyl dodecanoate;tetrabutylazanium;triphenylsulfanium with MolForge

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Related Compounds

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
2-(Adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-amino-3,5-diiodobenzoic acid;tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-carboxyphenolate;2-morpholin-4-ylethyl dodecanoate;tris(triphenylsulfanium)
CID 157539220
2-(Adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-amino-3,5-diiodobenzoic acid;tert-butyl 2-phenylbenzimidazole-1-carboxylate;bis(2-carboxyphenolate);2-morpholin-4-ylethyl dodecanoate;tetrabutylazanium;tris(triphenylsulfanium)
CID 164132341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-carboxyphenolate;2-[dodecyl(dimethyl)azaniumyl]acetate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-morpholin-4-ylethyl dodecanoate;tetrabutylazanium;triphenylsulfanium?
The IUPAC name of tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-carboxyphenolate;2-[dodecyl(dimethyl)azaniumyl]acetate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-morpholin-4-ylethyl dodecanoate;tetrabutylazanium;triphenylsulfanium (CID 162040874) is tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-carboxyphenolate;2-[dodecyl(dimethyl)azaniumyl]acetate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-morpholin-4-ylethyl dodecanoate;tetrabutylazanium;triphenylsulfanium.
What is the SMILES notation for tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-carboxyphenolate;2-[dodecyl(dimethyl)azaniumyl]acetate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-morpholin-4-ylethyl dodecanoate;tetrabutylazanium;triphenylsulfanium?
The canonical SMILES for tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-carboxyphenolate;2-[dodecyl(dimethyl)azaniumyl]acetate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-morpholin-4-ylethyl dodecanoate;tetrabutylazanium;triphenylsulfanium is CC(C)(C)OC(=O)n1c(-c2ccccc2)nc2ccccc21.CCC12CCC(CC1=O)C2(C)C.CCCCCCCCCCCC(=O)OCCN1CCOCC1.CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1ccccc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-carboxyphenolate;2-[dodecyl(dimethyl)azaniumyl]acetate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-morpholin-4-ylethyl dodecanoate;tetrabutylazanium;triphenylsulfanium?
The InChIKey is YXGLGUUGMOECIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N2O2.C18H35NO3.C18H15S.C16H33NO2.C16H36N.C11H18O.C7H6O3/c1-18(2,3)22-17(21)20-15-12-8-7-11-14(15)19-16(20)13-9-5-4-6-10-13;1-2-3-4-5-6-7-8-9-10-11-18(20)22-17-14-19-12-15-21-16-13-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4-11-6-5-8(7-9(11)12)10(11,2)3;8-6-4-2-1-3-5(6)7(9)10/h4-12H,1-3H3;2-17H2,1H3;1-15H;4-15H2,1-3H3;5-16H2,1-4H3;8H,4-7H2,1-3H3;1-4,8H,(H,9,10)/q;;+1;;+1;;/p-1.
What are the key properties of tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-carboxyphenolate;2-[dodecyl(dimethyl)azaniumyl]acetate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-morpholin-4-ylethyl dodecanoate;tetrabutylazanium;triphenylsulfanium?
tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-carboxyphenolate;2-[dodecyl(dimethyl)azaniumyl]acetate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-morpholin-4-ylethyl dodecanoate;tetrabutylazanium;triphenylsulfanium has a molecular weight of 1688.51 g/mol, XLogP of 24.04, 44 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-phenylbenzimidazole-1-carboxylate;2-carboxyphenolate;2-[dodecyl(dimethyl)azaniumyl]acetate;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;2-morpholin-4-ylethyl dodecanoate;tetrabutylazanium;triphenylsulfanium is sourced from PubChem (CID 162040874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).