sodium;bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium;2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-hydroxyethanesulfonate;2-(ethyliminomethylideneamino)-N,N-dimethylethanamine;bromide;hydrochloride

C71H94BrClF4N3NaO13S4 — CID 157490614

IUPACsodium;bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium;2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-hydroxyethanesulfonate;2-(ethyliminomethylideneamino)-N,N-dimethylethanamine;bromide;hydrochloride
SMILESCCN=C=NCCN(C)C.Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(C)c1OCC(=O)O.Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(C)c1OCC(=O)OCC(F)(F)S(=O)(=O)[O-].Cl.O=S(=O)([O-])C(F)(F)CO.[Br-].[Na+]
InChIInChI=1S/C32H38F2O6S2.C30H36O3S.C7H15N3.C2H4F2O4S.BrH.ClH.Na/c1-21-17-27(18-22(2)29(21)39-19-28(35)40-20-32(33,34)42(36,37)38)41(25-13-9-23(10-14-25)30(3,4)5)26-15-11-24(12-16-26)31(6,7)8;1-20-17-26(18-21(2)28(20)33-19-27(31)32)34(24-13-9-22(10-14-24)29(3,4)5)25-15-11-23(12-16-25)30(6,7)8;1-4-8-7-9-5-6-10(2)3;3-2(4,1-5)9(6,7)8;;;/h9-18H,19-20H2,1-8H3;9-18H,19H2,1-8H3;4-6H2,1-3H3;5H,1H2,(H,6,7,8);2*1H;/q;;;;;;+1/p-1
InChIKeyNYQTZDQIFAPLJE-UHFFFAOYSA-M
MW1540.15 g/mol
LogP8.80
Rot. Bonds21

About sodium;bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium;2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-hydroxyethanesulfonate;2-(ethyliminomethylideneamino)-N,N-dimethylethanamine;bromide;hydrochloride

sodium;bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium;2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-hydroxyethanesulfonate;2-(ethyliminomethylideneamino)-N,N-dimethylethanamine;bromide;hydrochloride (PubChem CID 157490614) has the molecular formula C71H94BrClF4N3NaO13S4 and a molecular weight of 1540.15 g/mol. Its IUPAC name is sodium;bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium;2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-hydroxyethanesulfonate;2-(ethyliminomethylideneamino)-N,N-dimethylethanamine;bromide;hydrochloride.

Molecular Properties

Compound Namesodium;bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium;2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-hydroxyethanesulfonate;2-(ethyliminomethylideneamino)-N,N-dimethylethanamine;bromide;hydrochloride
PubChem CID157490614
Molecular FormulaC71H94BrClF4N3NaO13S4
Molecular Weight1540.15 g/mol
Exact Mass1537.44
IUPAC Namesodium;bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium;2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-hydroxyethanesulfonate;2-(ethyliminomethylideneamino)-N,N-dimethylethanamine;bromide;hydrochloride
SMILESCCN=C=NCCN(C)C.Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(C)c1OCC(=O)O.Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(C)c1OCC(=O)OCC(F)(F)S(=O)(=O)[O-].Cl.O=S(=O)([O-])C(F)(F)CO.[Br-].[Na+]
InChIInChI=1S/C32H38F2O6S2.C30H36O3S.C7H15N3.C2H4F2O4S.BrH.ClH.Na/c1-21-17-27(18-22(2)29(21)39-19-28(35)40-20-32(33,34)42(36,37)38)41(25-13-9-23(10-14-25)30(3,4)5)26-15-11-24(12-16-26)31(6,7)8;1-20-17-26(18-21(2)28(20)33-19-27(31)32)34(24-13-9-22(10-14-24)29(3,4)5)25-15-11-23(12-16-25)30(6,7)8;1-4-8-7-9-5-6-10(2)3;3-2(4,1-5)9(6,7)8;;;/h9-18H,19-20H2,1-8H3;9-18H,19H2,1-8H3;4-6H2,1-3H3;5H,1H2,(H,6,7,8);2*1H;/q;;;;;;+1/p-1
InChIKeyNYQTZDQIFAPLJE-UHFFFAOYSA-M
XLogP8.80
TPSA244.65 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001540.15
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium;2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-hydroxyethanesulfonate;2-(ethyliminomethylideneamino)-N,N-dimethylethanamine;bromide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium;2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-hydroxyethanesulfonate;2-(ethyliminomethylideneamino)-N,N-dimethylethanamine;bromide;hydrochloride?
The IUPAC name of sodium;bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium;2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-hydroxyethanesulfonate;2-(ethyliminomethylideneamino)-N,N-dimethylethanamine;bromide;hydrochloride (CID 157490614) is sodium;bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium;2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-hydroxyethanesulfonate;2-(ethyliminomethylideneamino)-N,N-dimethylethanamine;bromide;hydrochloride.
What is the SMILES notation for sodium;bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium;2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-hydroxyethanesulfonate;2-(ethyliminomethylideneamino)-N,N-dimethylethanamine;bromide;hydrochloride?
The canonical SMILES for sodium;bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium;2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-hydroxyethanesulfonate;2-(ethyliminomethylideneamino)-N,N-dimethylethanamine;bromide;hydrochloride is CCN=C=NCCN(C)C.Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(C)c1OCC(=O)O.Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(C)c1OCC(=O)OCC(F)(F)S(=O)(=O)[O-].Cl.O=S(=O)([O-])C(F)(F)CO.[Br-].[Na+].
What is the InChIKey of sodium;bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium;2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-hydroxyethanesulfonate;2-(ethyliminomethylideneamino)-N,N-dimethylethanamine;bromide;hydrochloride?
The InChIKey is NYQTZDQIFAPLJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H38F2O6S2.C30H36O3S.C7H15N3.C2H4F2O4S.BrH.ClH.Na/c1-21-17-27(18-22(2)29(21)39-19-28(35)40-20-32(33,34)42(36,37)38)41(25-13-9-23(10-14-25)30(3,4)5)26-15-11-24(12-16-26)31(6,7)8;1-20-17-26(18-21(2)28(20)33-19-27(31)32)34(24-13-9-22(10-14-24)29(3,4)5)25-15-11-23(12-16-25)30(6,7)8;1-4-8-7-9-5-6-10(2)3;3-2(4,1-5)9(6,7)8;;;/h9-18H,19-20H2,1-8H3;9-18H,19H2,1-8H3;4-6H2,1-3H3;5H,1H2,(H,6,7,8);2*1H;/q;;;;;;+1/p-1.
What are the key properties of sodium;bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium;2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-hydroxyethanesulfonate;2-(ethyliminomethylideneamino)-N,N-dimethylethanamine;bromide;hydrochloride?
sodium;bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium;2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-hydroxyethanesulfonate;2-(ethyliminomethylideneamino)-N,N-dimethylethanamine;bromide;hydrochloride has a molecular weight of 1540.15 g/mol, XLogP of 8.80, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium;2-[2-[4-bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-hydroxyethanesulfonate;2-(ethyliminomethylideneamino)-N,N-dimethylethanamine;bromide;hydrochloride is sourced from PubChem (CID 157490614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).