2-[(1E,3E,5E)-5-[6-[[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-6,8-disulfonic acid

C62H71N4O16S5+ — CID 59866603

IUPAC2-[(1E,3E,5E)-5-[6-[[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-6,8-disulfonic acid
SMILESCN(CCCC(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1cccc2c3c(ccc12)N(CCCS(=O)(=O)O)/C(=C/C=C/C=C/C1=[N+](CCCSOOO)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c2C1(C)C)C3(C)C
InChIInChI=1S/C62H70N4O16S5/c1-60(2)55(25-13-8-14-26-56-61(3,4)59-50-41-46(86(75,76)77)42-54(87(78,79)80)48(50)29-31-52(59)65(56)35-17-39-83-82-81-69)66(36-18-40-84(70,71)72)51-30-28-47-49(58(51)60)23-15-24-53(47)85(73,74)63(5)34-16-27-57(67)64-37-32-45(33-38-64)62(68,43-19-9-6-10-20-43)44-21-11-7-12-22-44/h6-15,19-26,28-31,41-42,45,68H,16-18,27,32-40H2,1-5H3,(H3-,69,70,71,72,75,76,77,78,79,80)/p+1
InChIKeyRTPKEECZLCTGME-UHFFFAOYSA-O
MW1288.60 g/mol
LogP9.97
Rot. Bonds24

About 2-[(1E,3E,5E)-5-[6-[[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-6,8-disulfonic acid

2-[(1E,3E,5E)-5-[6-[[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-6,8-disulfonic acid (PubChem CID 59866603) has the molecular formula C62H71N4O16S5+ and a molecular weight of 1288.60 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-5-[6-[[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-6,8-disulfonic acid.

Molecular Properties

Compound Name2-[(1E,3E,5E)-5-[6-[[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-6,8-disulfonic acid
PubChem CID59866603
Molecular FormulaC62H71N4O16S5+
Molecular Weight1288.60 g/mol
Exact Mass1287.35
IUPAC Name2-[(1E,3E,5E)-5-[6-[[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-6,8-disulfonic acid
SMILESCN(CCCC(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1cccc2c3c(ccc12)N(CCCS(=O)(=O)O)/C(=C/C=C/C=C/C1=[N+](CCCSOOO)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c2C1(C)C)C3(C)C
InChIInChI=1S/C62H70N4O16S5/c1-60(2)55(25-13-8-14-26-56-61(3,4)59-50-41-46(86(75,76)77)42-54(87(78,79)80)48(50)29-31-52(59)65(56)35-17-39-83-82-81-69)66(36-18-40-84(70,71)72)51-30-28-47-49(58(51)60)23-15-24-53(47)85(73,74)63(5)34-16-27-57(67)64-37-32-45(33-38-64)62(68,43-19-9-6-10-20-43)44-21-11-7-12-22-44/h6-15,19-26,28-31,41-42,45,68H,16-18,27,32-40H2,1-5H3,(H3-,69,70,71,72,75,76,77,78,79,80)/p+1
InChIKeyRTPKEECZLCTGME-UHFFFAOYSA-O
XLogP9.97
TPSA285.97 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.60
LogP ≤ 59.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(1E,3E,5E)-5-[6-[[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-6,8-disulfonic acid with MolForge

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Related Compounds

2-[5-[6-[[4-[4-benzyl-6-(2-phenylethyl)-1,4-diazepan-1-yl]-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-6,8-disulfonic acid
CID 72582017
2-[5-[6-[[4-(4,4-diphenylpiperidin-1-yl)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate
CID 72582026
2-[(1E,3E,5E)-5-[6-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
CID 16667067
2-[5-[6-[[4-[4-benzyl-6-(2-phenylethyl)-1,4-diazepan-1-yl]-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate
CID 72582016
CID 58331087
CID 58331087
trisodium;2-[(1E,3E,5E)-5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonate
CID 58331108
2-[5-[6-[[4-(3,3-diphenylpropylamino)-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-8-sulfonate
CID 72582030
6-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 158300187
2-[(6E)-2-[(E)-2-[1,1-dimethyl-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[6-[[5-(2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]-methylsulfamoyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylethanesulfonic acid
CID 59400039
(2E)-1,1-dimethyl-3-(3-sulfopropyl)-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonic acid
CID 176555540
6-[2-[5-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-yl]hexanoic acid
CID 123277068
disodium;2-[5-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-(2-nitrophenyl)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonate
CID 158207010

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E)-5-[6-[[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-6,8-disulfonic acid?
The IUPAC name of 2-[(1E,3E,5E)-5-[6-[[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-6,8-disulfonic acid (CID 59866603) is 2-[(1E,3E,5E)-5-[6-[[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-6,8-disulfonic acid.
What is the SMILES notation for 2-[(1E,3E,5E)-5-[6-[[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-6,8-disulfonic acid?
The canonical SMILES for 2-[(1E,3E,5E)-5-[6-[[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-6,8-disulfonic acid is CN(CCCC(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1cccc2c3c(ccc12)N(CCCS(=O)(=O)O)/C(=C/C=C/C=C/C1=[N+](CCCSOOO)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c2C1(C)C)C3(C)C.
What is the InChIKey of 2-[(1E,3E,5E)-5-[6-[[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-6,8-disulfonic acid?
The InChIKey is RTPKEECZLCTGME-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H70N4O16S5/c1-60(2)55(25-13-8-14-26-56-61(3,4)59-50-41-46(86(75,76)77)42-54(87(78,79)80)48(50)29-31-52(59)65(56)35-17-39-83-82-81-69)66(36-18-40-84(70,71)72)51-30-28-47-49(58(51)60)23-15-24-53(47)85(73,74)63(5)34-16-27-57(67)64-37-32-45(33-38-64)62(68,43-19-9-6-10-20-43)44-21-11-7-12-22-44/h6-15,19-26,28-31,41-42,45,68H,16-18,27,32-40H2,1-5H3,(H3-,69,70,71,72,75,76,77,78,79,80)/p+1.
What are the key properties of 2-[(1E,3E,5E)-5-[6-[[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-6,8-disulfonic acid?
2-[(1E,3E,5E)-5-[6-[[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-6,8-disulfonic acid has a molecular weight of 1288.60 g/mol, XLogP of 9.97, 24 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E)-5-[6-[[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-4-oxobutyl]-methylsulfamoyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-6,8-disulfonic acid is sourced from PubChem (CID 59866603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).