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

C64H76N5O15S5+ — CID 72582017

IUPAC2-[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
SMILESCN(CCCC(=O)N1CCN(Cc2ccccc2)CC(CCc2ccccc2)C1)S(=O)(=O)c1cccc2c3c(ccc12)N(CCCS(=O)(=O)O)C(=CC=CC=CC1=[N+](CCCSOOO)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c2C1(C)C)C3(C)C
InChIInChI=1S/C64H75N5O15S5/c1-63(2)58(25-13-8-14-26-59-64(3,4)62-53-41-49(88(77,78)79)42-57(89(80,81)82)51(53)31-33-55(62)68(59)35-17-39-85-84-83-71)69(36-18-40-86(72,73)74)54-32-30-50-52(61(54)63)23-15-24-56(50)87(75,76)65(5)34-16-27-60(70)67-38-37-66(43-47-21-11-7-12-22-47)44-48(45-67)29-28-46-19-9-6-10-20-46/h6-15,19-26,30-33,41-42,48H,16-18,27-29,34-40,43-45H2,1-5H3,(H3-,71,72,73,74,77,78,79,80,81,82)/p+1
InChIKeyWPFVFPQEFGAAKQ-UHFFFAOYSA-O
MW1315.67 g/mol
LogP10.39
Rot. Bonds26

About 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

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 (PubChem CID 72582017) has the molecular formula C64H76N5O15S5+ and a molecular weight of 1315.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID72582017
Molecular FormulaC64H76N5O15S5+
Molecular Weight1315.67 g/mol
Exact Mass1314.39
IUPAC Name2-[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
SMILESCN(CCCC(=O)N1CCN(Cc2ccccc2)CC(CCc2ccccc2)C1)S(=O)(=O)c1cccc2c3c(ccc12)N(CCCS(=O)(=O)O)C(=CC=CC=CC1=[N+](CCCSOOO)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c2C1(C)C)C3(C)C
InChIInChI=1S/C64H75N5O15S5/c1-63(2)58(25-13-8-14-26-59-64(3,4)62-53-41-49(88(77,78)79)42-57(89(80,81)82)51(53)31-33-55(62)68(59)35-17-39-85-84-83-71)69(36-18-40-86(72,73)74)54-32-30-50-52(61(54)63)23-15-24-56(50)87(75,76)65(5)34-16-27-60(70)67-38-37-66(43-47-21-11-7-12-22-47)44-48(45-67)29-28-46-19-9-6-10-20-46/h6-15,19-26,30-33,41-42,48H,16-18,27-29,34-40,43-45H2,1-5H3,(H3-,71,72,73,74,77,78,79,80,81,82)/p+1
InChIKeyWPFVFPQEFGAAKQ-UHFFFAOYSA-O
XLogP10.39
TPSA268.98 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.67
LogP ≤ 510.39
H-Bond Donors ≤ 54
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-[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 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-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
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
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
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
(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
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-amino-6-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]-3-oxohexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-[4-[[2-[(1E,3E,5Z)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-yl]sulfonyl-methylamino]butanoylamino]hexanoic acid
CID 44520219
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
(2E)-3-ethyl-2-[(2E,4E)-5-[3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
CID 86272815
2-[(1E,3E,5E)-5-[3-ethyl-1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[6-(methylamino)-6-oxohexyl]benzo[e]indol-3-ium-6,8-disulfonic acid
CID 58769352
6-[2-[5-[1,6-dimethyl-8-sulfo-1,3-bis(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 147304276

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCCC(=O)N1CCN(Cc2ccccc2)CC(CCc2ccccc2)C1)S(=O)(=O)c1cccc2c3c(ccc12)N(CCCS(=O)(=O)O)C(=CC=CC=CC1=[N+](CCCSOOO)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c2C1(C)C)C3(C)C.
What is the InChIKey of 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?
The InChIKey is WPFVFPQEFGAAKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C64H75N5O15S5/c1-63(2)58(25-13-8-14-26-59-64(3,4)62-53-41-49(88(77,78)79)42-57(89(80,81)82)51(53)31-33-55(62)68(59)35-17-39-85-84-83-71)69(36-18-40-86(72,73)74)54-32-30-50-52(61(54)63)23-15-24-56(50)87(75,76)65(5)34-16-27-60(70)67-38-37-66(43-47-21-11-7-12-22-47)44-48(45-67)29-28-46-19-9-6-10-20-46/h6-15,19-26,30-33,41-42,48H,16-18,27-29,34-40,43-45H2,1-5H3,(H3-,71,72,73,74,77,78,79,80,81,82)/p+1.
What are the key properties of 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?
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 has a molecular weight of 1315.67 g/mol, XLogP of 10.39, 26 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72582017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).