2-(3-aminoperoxysulfanyl-5-chloro-2,4,6-trimethylphenyl)-N-[2,5-dichloro-4-(dodecylsulfonylamino)phenyl]-2-[4-(dimethylamino)-2-methylphenyl]iminoacetamide;hexadecyl 2-chloro-5-[[2-[4-(dimethylamino)-2-methylphenyl]imino-2-(2,3,4,6-tetramethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoate

C85H120Cl4N8O9S2 — CID 91041417

IUPAC2-(3-aminoperoxysulfanyl-5-chloro-2,4,6-trimethylphenyl)-N-[2,5-dichloro-4-(dodecylsulfonylamino)phenyl]-2-[4-(dimethylamino)-2-methylphenyl]iminoacetamide;hexadecyl 2-chloro-5-[[2-[4-(dimethylamino)-2-methylphenyl]imino-2-(2,3,4,6-tetramethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cc(NC(=O)/C(=N/c2ccc(N(C)C)cc2C)c2c(C)cc(C)c(C)c2C)c(OC(C)C)cc1Cl.CCCCCCCCCCCCS(=O)(=O)Nc1cc(Cl)c(NC(=O)/C(=N\c2ccc(N(C)C)cc2C)c2c(C)c(Cl)c(C)c(SOON)c2C)cc1Cl
InChIInChI=1S/C47H68ClN3O4.C38H52Cl3N5O5S2/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-54-47(53)39-30-42(43(31-40(39)48)55-32(2)3)50-46(52)45(44-35(6)28-33(4)36(7)37(44)8)49-41-26-25-38(51(9)10)29-34(41)5;1-8-9-10-11-12-13-14-15-16-17-20-53(48,49)45-33-23-29(39)32(22-30(33)40)44-38(47)36(43-31-19-18-28(46(6)7)21-24(31)2)34-25(3)35(41)27(5)37(26(34)4)52-51-50-42/h25-26,28-32H,11-24,27H2,1-10H3,(H,50,52);18-19,21-23,45H,8-17,20,42H2,1-7H3,(H,44,47)/b49-45+;43-36-
InChIKeyWJQCVFWCOSNJTI-CMNMAEAJSA-N
MW1603.89 g/mol
LogP24.33
Rot. Bonds44

About 2-(3-aminoperoxysulfanyl-5-chloro-2,4,6-trimethylphenyl)-N-[2,5-dichloro-4-(dodecylsulfonylamino)phenyl]-2-[4-(dimethylamino)-2-methylphenyl]iminoacetamide;hexadecyl 2-chloro-5-[[2-[4-(dimethylamino)-2-methylphenyl]imino-2-(2,3,4,6-tetramethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoate

2-(3-aminoperoxysulfanyl-5-chloro-2,4,6-trimethylphenyl)-N-[2,5-dichloro-4-(dodecylsulfonylamino)phenyl]-2-[4-(dimethylamino)-2-methylphenyl]iminoacetamide;hexadecyl 2-chloro-5-[[2-[4-(dimethylamino)-2-methylphenyl]imino-2-(2,3,4,6-tetramethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoate (PubChem CID 91041417) has the molecular formula C85H120Cl4N8O9S2 and a molecular weight of 1603.89 g/mol. Its IUPAC name is 2-(3-aminoperoxysulfanyl-5-chloro-2,4,6-trimethylphenyl)-N-[2,5-dichloro-4-(dodecylsulfonylamino)phenyl]-2-[4-(dimethylamino)-2-methylphenyl]iminoacetamide;hexadecyl 2-chloro-5-[[2-[4-(dimethylamino)-2-methylphenyl]imino-2-(2,3,4,6-tetramethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name2-(3-aminoperoxysulfanyl-5-chloro-2,4,6-trimethylphenyl)-N-[2,5-dichloro-4-(dodecylsulfonylamino)phenyl]-2-[4-(dimethylamino)-2-methylphenyl]iminoacetamide;hexadecyl 2-chloro-5-[[2-[4-(dimethylamino)-2-methylphenyl]imino-2-(2,3,4,6-tetramethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoate
PubChem CID91041417
Molecular FormulaC85H120Cl4N8O9S2
Molecular Weight1603.89 g/mol
Exact Mass1600.74
IUPAC Name2-(3-aminoperoxysulfanyl-5-chloro-2,4,6-trimethylphenyl)-N-[2,5-dichloro-4-(dodecylsulfonylamino)phenyl]-2-[4-(dimethylamino)-2-methylphenyl]iminoacetamide;hexadecyl 2-chloro-5-[[2-[4-(dimethylamino)-2-methylphenyl]imino-2-(2,3,4,6-tetramethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cc(NC(=O)/C(=N/c2ccc(N(C)C)cc2C)c2c(C)cc(C)c(C)c2C)c(OC(C)C)cc1Cl.CCCCCCCCCCCCS(=O)(=O)Nc1cc(Cl)c(NC(=O)/C(=N\c2ccc(N(C)C)cc2C)c2c(C)c(Cl)c(C)c(SOON)c2C)cc1Cl
InChIInChI=1S/C47H68ClN3O4.C38H52Cl3N5O5S2/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-54-47(53)39-30-42(43(31-40(39)48)55-32(2)3)50-46(52)45(44-35(6)28-33(4)36(7)37(44)8)49-41-26-25-38(51(9)10)29-34(41)5;1-8-9-10-11-12-13-14-15-16-17-20-53(48,49)45-33-23-29(39)32(22-30(33)40)44-38(47)36(43-31-19-18-28(46(6)7)21-24(31)2)34-25(3)35(41)27(5)37(26(34)4)52-51-50-42/h25-26,28-32H,11-24,27H2,1-10H3,(H,50,52);18-19,21-23,45H,8-17,20,42H2,1-7H3,(H,44,47)/b49-45+;43-36-
InChIKeyWJQCVFWCOSNJTI-CMNMAEAJSA-N
XLogP24.33
TPSA215.58 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds44
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001603.89
LogP ≤ 524.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-(3-aminoperoxysulfanyl-5-chloro-2,4,6-trimethylphenyl)-N-[2,5-dichloro-4-(dodecylsulfonylamino)phenyl]-2-[4-(dimethylamino)-2-methylphenyl]iminoacetamide;hexadecyl 2-chloro-5-[[2-[4-(dimethylamino)-2-methylphenyl]imino-2-(2,3,4,6-tetramethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoate with MolForge

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Related Compounds

dodecyl 2,4-dichloro-5-[[2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-2-(2,3,4,6-tetramethyl-5-nitrophenyl)acetyl]amino]benzoate
CID 59894110
hexyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375280
decyl 2,4-dichloro-5-(ethylsulfamoyl)benzoate
CID 59912480
3-amino-N-(2,5-dichloro-4-methylphenyl)propane-1-sulfonamide
CID 104726640
hexadecyl 2,5-dichlorobenzoate
CID 100931505
hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
CID 65374897
octyl 2-(propan-2-ylcarbamoyl)benzoate
CID 6423557
octyl 5-amino-2-(dimethylamino)benzoate
CID 63446936
4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid
CID 101304834
4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid
CID 101304882
butyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate
CID 66827084
butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate
CID 108514620

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoperoxysulfanyl-5-chloro-2,4,6-trimethylphenyl)-N-[2,5-dichloro-4-(dodecylsulfonylamino)phenyl]-2-[4-(dimethylamino)-2-methylphenyl]iminoacetamide;hexadecyl 2-chloro-5-[[2-[4-(dimethylamino)-2-methylphenyl]imino-2-(2,3,4,6-tetramethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoate?
The IUPAC name of 2-(3-aminoperoxysulfanyl-5-chloro-2,4,6-trimethylphenyl)-N-[2,5-dichloro-4-(dodecylsulfonylamino)phenyl]-2-[4-(dimethylamino)-2-methylphenyl]iminoacetamide;hexadecyl 2-chloro-5-[[2-[4-(dimethylamino)-2-methylphenyl]imino-2-(2,3,4,6-tetramethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoate (CID 91041417) is 2-(3-aminoperoxysulfanyl-5-chloro-2,4,6-trimethylphenyl)-N-[2,5-dichloro-4-(dodecylsulfonylamino)phenyl]-2-[4-(dimethylamino)-2-methylphenyl]iminoacetamide;hexadecyl 2-chloro-5-[[2-[4-(dimethylamino)-2-methylphenyl]imino-2-(2,3,4,6-tetramethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoate.
What is the SMILES notation for 2-(3-aminoperoxysulfanyl-5-chloro-2,4,6-trimethylphenyl)-N-[2,5-dichloro-4-(dodecylsulfonylamino)phenyl]-2-[4-(dimethylamino)-2-methylphenyl]iminoacetamide;hexadecyl 2-chloro-5-[[2-[4-(dimethylamino)-2-methylphenyl]imino-2-(2,3,4,6-tetramethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoate?
The canonical SMILES for 2-(3-aminoperoxysulfanyl-5-chloro-2,4,6-trimethylphenyl)-N-[2,5-dichloro-4-(dodecylsulfonylamino)phenyl]-2-[4-(dimethylamino)-2-methylphenyl]iminoacetamide;hexadecyl 2-chloro-5-[[2-[4-(dimethylamino)-2-methylphenyl]imino-2-(2,3,4,6-tetramethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoate is CCCCCCCCCCCCCCCCOC(=O)c1cc(NC(=O)/C(=N/c2ccc(N(C)C)cc2C)c2c(C)cc(C)c(C)c2C)c(OC(C)C)cc1Cl.CCCCCCCCCCCCS(=O)(=O)Nc1cc(Cl)c(NC(=O)/C(=N\c2ccc(N(C)C)cc2C)c2c(C)c(Cl)c(C)c(SOON)c2C)cc1Cl.
What is the InChIKey of 2-(3-aminoperoxysulfanyl-5-chloro-2,4,6-trimethylphenyl)-N-[2,5-dichloro-4-(dodecylsulfonylamino)phenyl]-2-[4-(dimethylamino)-2-methylphenyl]iminoacetamide;hexadecyl 2-chloro-5-[[2-[4-(dimethylamino)-2-methylphenyl]imino-2-(2,3,4,6-tetramethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoate?
The InChIKey is WJQCVFWCOSNJTI-CMNMAEAJSA-N. The full InChI is InChI=1S/C47H68ClN3O4.C38H52Cl3N5O5S2/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-54-47(53)39-30-42(43(31-40(39)48)55-32(2)3)50-46(52)45(44-35(6)28-33(4)36(7)37(44)8)49-41-26-25-38(51(9)10)29-34(41)5;1-8-9-10-11-12-13-14-15-16-17-20-53(48,49)45-33-23-29(39)32(22-30(33)40)44-38(47)36(43-31-19-18-28(46(6)7)21-24(31)2)34-25(3)35(41)27(5)37(26(34)4)52-51-50-42/h25-26,28-32H,11-24,27H2,1-10H3,(H,50,52);18-19,21-23,45H,8-17,20,42H2,1-7H3,(H,44,47)/b49-45+;43-36-.
What are the key properties of 2-(3-aminoperoxysulfanyl-5-chloro-2,4,6-trimethylphenyl)-N-[2,5-dichloro-4-(dodecylsulfonylamino)phenyl]-2-[4-(dimethylamino)-2-methylphenyl]iminoacetamide;hexadecyl 2-chloro-5-[[2-[4-(dimethylamino)-2-methylphenyl]imino-2-(2,3,4,6-tetramethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoate?
2-(3-aminoperoxysulfanyl-5-chloro-2,4,6-trimethylphenyl)-N-[2,5-dichloro-4-(dodecylsulfonylamino)phenyl]-2-[4-(dimethylamino)-2-methylphenyl]iminoacetamide;hexadecyl 2-chloro-5-[[2-[4-(dimethylamino)-2-methylphenyl]imino-2-(2,3,4,6-tetramethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoate has a molecular weight of 1603.89 g/mol, XLogP of 24.33, 44 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoperoxysulfanyl-5-chloro-2,4,6-trimethylphenyl)-N-[2,5-dichloro-4-(dodecylsulfonylamino)phenyl]-2-[4-(dimethylamino)-2-methylphenyl]iminoacetamide;hexadecyl 2-chloro-5-[[2-[4-(dimethylamino)-2-methylphenyl]imino-2-(2,3,4,6-tetramethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoate is sourced from PubChem (CID 91041417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).