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

C64H72N5O15S5-3 — CID 72582016

IUPAC2-[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
SMILESCN(CCCC(=O)N1CCN(Cc2ccccc2)CC(CCc2ccccc2)C1)S(=O)(=O)c1cccc2c3c(ccc12)N(CCCS(=O)(=O)[O-])C(=CC=CC=CC1=[N+](CCCSOO[O-])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-3
InChIKeyWPFVFPQEFGAAKQ-UHFFFAOYSA-K
MW1311.63 g/mol
LogP8.16
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-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate

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 (PubChem CID 72582016) has the molecular formula C64H72N5O15S5-3 and a molecular weight of 1311.63 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-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate.

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-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate
PubChem CID72582016
Molecular FormulaC64H72N5O15S5-3
Molecular Weight1311.63 g/mol
Exact Mass1310.36
IUPAC Name2-[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
SMILESCN(CCCC(=O)N1CCN(Cc2ccccc2)CC(CCc2ccccc2)C1)S(=O)(=O)c1cccc2c3c(ccc12)N(CCCS(=O)(=O)[O-])C(=CC=CC=CC1=[N+](CCCSOO[O-])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-3
InChIKeyWPFVFPQEFGAAKQ-UHFFFAOYSA-K
XLogP8.16
TPSA280.30 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.63
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate 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-[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
(2E)-3-butyl-2-[(2E,4E)-hexa-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonate;3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
CID 157374474
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
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
2-[5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonate
CID 74940750
3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate
CID 138112815
tripotassium;(2Z)-3-(5-carboxypentyl)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole-6,8-disulfonate
CID 167996528
(2E)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
CID 140871005
4-[(2Z)-2-[(2E,4E,6E)-7-[3-(7-carboxyheptyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169149840

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-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate?
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-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) is 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.
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-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate?
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-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate is CN(CCCC(=O)N1CCN(Cc2ccccc2)CC(CCc2ccccc2)C1)S(=O)(=O)c1cccc2c3c(ccc12)N(CCCS(=O)(=O)[O-])C(=CC=CC=CC1=[N+](CCCSOO[O-])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-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate?
The InChIKey is WPFVFPQEFGAAKQ-UHFFFAOYSA-K. 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-3.
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-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate?
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 has a molecular weight of 1311.63 g/mol, XLogP of 8.16, 26 rotatable bonds, 0 hydrogen bond donors, and 18 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-sulfonatopropyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-3-ium-6,8-disulfonate is sourced from PubChem (CID 72582016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).