dodecasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonato-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate;2-[2-[3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-7-sulfonate

C135H136Cl2N6Na12O45S15 — CID 157179808

IUPACdodecasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonato-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate;2-[2-[3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-7-sulfonate
SMILESCC1(C)C(C=CC2=C(Cl)C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc5cc(S(=O)(=O)[O-])cc(SOO[O-])c5c4C3(C)C)CC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3cc(SOO[O-])cc(S(=O)(=O)[O-])c3c21.CC1=C(C=CC2=[N+](CCS(=O)(=O)[O-])c3ccc4cc(S(=O)(=O)[O-])ccc4c3C2(C)C)CCCC1=CC=C1N(CCS(=O)(=O)[O-])c2ccc3cc(SOO[O-])ccc3c2C1(C)C.Cc1cc(SOO[O-])c2c3c(ccc2c1)N(CCCCS(=O)(=O)[O-])/C(=C/C=C1CCCC(C=CC2=[N+](CCCCS(=O)(=O)[O-])c4ccc5cc(SOO[O-])cc(S(=O)(=O)[O-])c5c4C2(C)C)=C1Cl)C3(C)C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C47H53ClN2O15S5.C45H49ClN2O18S6.C43H46N2O12S4.12Na/c1-29-25-32-13-17-35-43(41(32)37(26-29)67-65-63-52)46(2,3)39(49(35)21-6-8-23-68(53,54)55)19-15-30-11-10-12-31(45(30)48)16-20-40-47(4,5)44-36(50(40)22-7-9-24-69(56,57)58)18-14-33-27-34(66-64-62-51)28-38(42(33)44)70(59,60)61;1-44(2)37(47(19-5-7-21-69(51,52)53)33-16-12-30-24-32(71(57,58)59)26-35(68-66-64-50)39(30)41(33)44)17-13-27-9-10-28(43(27)46)14-18-38-45(3,4)42-34(48(38)20-6-8-22-70(54,55)56)15-11-29-23-31(67-65-63-49)25-36(40(29)42)72(60,61)62;1-27-28(11-19-38-42(2,3)40-34-15-13-32(58-57-56-46)25-30(34)9-17-36(40)44(38)21-23-59(47,48)49)7-6-8-29(27)12-20-39-43(4,5)41-35-16-14-33(61(53,54)55)26-31(35)10-18-37(41)45(39)22-24-60(50,51)52;;;;;;;;;;;;/h13-20,25-28H,6-12,21-24H2,1-5H3,(H4-,51,52,53,54,55,56,57,58,59,60,61);11-18,23-26H,5-10,19-22H2,1-4H3,(H5-,49,50,51,52,53,54,55,56,57,58,59,60,61,62);9-20,25-26H,6-8,21-24H2,1-5H3,(H3-,46,47,48,49,50,51,52,53,54,55);;;;;;;;;;;;/q;;;12*+1/p-12
InChIKeyGTWIBHZKYHJZRK-UHFFFAOYSA-B
MW3390.36 g/mol
LogP-16.42
Rot. Bonds54

About dodecasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonato-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate;2-[2-[3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-7-sulfonate

dodecasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonato-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate;2-[2-[3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-7-sulfonate (PubChem CID 157179808) has the molecular formula C135H136Cl2N6Na12O45S15 and a molecular weight of 3390.36 g/mol. Its IUPAC name is dodecasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonato-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate;2-[2-[3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-7-sulfonate.

Molecular Properties

Compound Namedodecasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonato-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate;2-[2-[3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-7-sulfonate
PubChem CID157179808
Molecular FormulaC135H136Cl2N6Na12O45S15
Molecular Weight3390.36 g/mol
Exact Mass3386.25
IUPAC Namedodecasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonato-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate;2-[2-[3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-7-sulfonate
SMILESCC1(C)C(C=CC2=C(Cl)C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc5cc(S(=O)(=O)[O-])cc(SOO[O-])c5c4C3(C)C)CC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3cc(SOO[O-])cc(S(=O)(=O)[O-])c3c21.CC1=C(C=CC2=[N+](CCS(=O)(=O)[O-])c3ccc4cc(S(=O)(=O)[O-])ccc4c3C2(C)C)CCCC1=CC=C1N(CCS(=O)(=O)[O-])c2ccc3cc(SOO[O-])ccc3c2C1(C)C.Cc1cc(SOO[O-])c2c3c(ccc2c1)N(CCCCS(=O)(=O)[O-])/C(=C/C=C1CCCC(C=CC2=[N+](CCCCS(=O)(=O)[O-])c4ccc5cc(SOO[O-])cc(S(=O)(=O)[O-])c5c4C2(C)C)=C1Cl)C3(C)C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C47H53ClN2O15S5.C45H49ClN2O18S6.C43H46N2O12S4.12Na/c1-29-25-32-13-17-35-43(41(32)37(26-29)67-65-63-52)46(2,3)39(49(35)21-6-8-23-68(53,54)55)19-15-30-11-10-12-31(45(30)48)16-20-40-47(4,5)44-36(50(40)22-7-9-24-69(56,57)58)18-14-33-27-34(66-64-62-51)28-38(42(33)44)70(59,60)61;1-44(2)37(47(19-5-7-21-69(51,52)53)33-16-12-30-24-32(71(57,58)59)26-35(68-66-64-50)39(30)41(33)44)17-13-27-9-10-28(43(27)46)14-18-38-45(3,4)42-34(48(38)20-6-8-22-70(54,55)56)15-11-29-23-31(67-65-63-49)25-36(40(29)42)72(60,61)62;1-27-28(11-19-38-42(2,3)40-34-15-13-32(58-57-56-46)25-30(34)9-17-36(40)44(38)21-23-59(47,48)49)7-6-8-29(27)12-20-39-43(4,5)41-35-16-14-33(61(53,54)55)26-31(35)10-18-37(41)45(39)22-24-60(50,51)52;;;;;;;;;;;;/h13-20,25-28H,6-12,21-24H2,1-5H3,(H4-,51,52,53,54,55,56,57,58,59,60,61);11-18,23-26H,5-10,19-22H2,1-4H3,(H5-,49,50,51,52,53,54,55,56,57,58,59,60,61,62);9-20,25-26H,6-8,21-24H2,1-5H3,(H3-,46,47,48,49,50,51,52,53,54,55);;;;;;;;;;;;/q;;;12*+1/p-12
InChIKeyGTWIBHZKYHJZRK-UHFFFAOYSA-B
XLogP-16.42
TPSA798.35 Ų
H-Bond Donors
H-Bond Acceptors53
Rotatable Bonds54
Heavy Atoms215
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003390.36
LogP ≤ 5-16.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1053

Analyze dodecasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonato-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate;2-[2-[3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-7-sulfonate with MolForge

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Related Compounds

tetrasodium;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate
CID 135972022
decasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate
CID 161367916
pentapotassium;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatocyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate
CID 59977396
4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
CID 58864850
2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indol-3-ium-7-sulfonic acid
CID 72502482
(2E)-2-[2-[3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)cyclopenta[a]naphthalen-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indole-7-sulfonate
CID 91060960
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 59076947
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3,7-tetramethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole-7-sulfonate
CID 58321355
CID 136611321
CID 136611321
heptasodium;2-[2-[2-chloro-3-[2-[5-(dimethylamino)-3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-8-oxidoperoxysulfanylbenzo[e]indol-3-ium-6-sulfonate;2-[5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate;2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate
CID 158991761
trisodium;(2E)-2-[(2E)-2-[2-(3-carboxyphenyl)-3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate
CID 59623605
sodium 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-sulfinatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate
CID 59103386

Frequently Asked Questions

What is the IUPAC name of dodecasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonato-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate;2-[2-[3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-7-sulfonate?
The IUPAC name of dodecasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonato-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate;2-[2-[3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-7-sulfonate (CID 157179808) is dodecasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonato-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate;2-[2-[3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-7-sulfonate.
What is the SMILES notation for dodecasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonato-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate;2-[2-[3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-7-sulfonate?
The canonical SMILES for dodecasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonato-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate;2-[2-[3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-7-sulfonate is CC1(C)C(C=CC2=C(Cl)C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc5cc(S(=O)(=O)[O-])cc(SOO[O-])c5c4C3(C)C)CC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3cc(SOO[O-])cc(S(=O)(=O)[O-])c3c21.CC1=C(C=CC2=[N+](CCS(=O)(=O)[O-])c3ccc4cc(S(=O)(=O)[O-])ccc4c3C2(C)C)CCCC1=CC=C1N(CCS(=O)(=O)[O-])c2ccc3cc(SOO[O-])ccc3c2C1(C)C.Cc1cc(SOO[O-])c2c3c(ccc2c1)N(CCCCS(=O)(=O)[O-])/C(=C/C=C1CCCC(C=CC2=[N+](CCCCS(=O)(=O)[O-])c4ccc5cc(SOO[O-])cc(S(=O)(=O)[O-])c5c4C2(C)C)=C1Cl)C3(C)C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of dodecasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonato-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate;2-[2-[3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-7-sulfonate?
The InChIKey is GTWIBHZKYHJZRK-UHFFFAOYSA-B. The full InChI is InChI=1S/C47H53ClN2O15S5.C45H49ClN2O18S6.C43H46N2O12S4.12Na/c1-29-25-32-13-17-35-43(41(32)37(26-29)67-65-63-52)46(2,3)39(49(35)21-6-8-23-68(53,54)55)19-15-30-11-10-12-31(45(30)48)16-20-40-47(4,5)44-36(50(40)22-7-9-24-69(56,57)58)18-14-33-27-34(66-64-62-51)28-38(42(33)44)70(59,60)61;1-44(2)37(47(19-5-7-21-69(51,52)53)33-16-12-30-24-32(71(57,58)59)26-35(68-66-64-50)39(30)41(33)44)17-13-27-9-10-28(43(27)46)14-18-38-45(3,4)42-34(48(38)20-6-8-22-70(54,55)56)15-11-29-23-31(67-65-63-49)25-36(40(29)42)72(60,61)62;1-27-28(11-19-38-42(2,3)40-34-15-13-32(58-57-56-46)25-30(34)9-17-36(40)44(38)21-23-59(47,48)49)7-6-8-29(27)12-20-39-43(4,5)41-35-16-14-33(61(53,54)55)26-31(35)10-18-37(41)45(39)22-24-60(50,51)52;;;;;;;;;;;;/h13-20,25-28H,6-12,21-24H2,1-5H3,(H4-,51,52,53,54,55,56,57,58,59,60,61);11-18,23-26H,5-10,19-22H2,1-4H3,(H5-,49,50,51,52,53,54,55,56,57,58,59,60,61,62);9-20,25-26H,6-8,21-24H2,1-5H3,(H3-,46,47,48,49,50,51,52,53,54,55);;;;;;;;;;;;/q;;;12*+1/p-12.
What are the key properties of dodecasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonato-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate;2-[2-[3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-7-sulfonate?
dodecasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonato-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate;2-[2-[3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-7-sulfonate has a molecular weight of 3390.36 g/mol, XLogP of -16.42, 54 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for dodecasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-9-sulfonato-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate;2-[2-[3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(2-sulfonatoethyl)benzo[e]indol-2-ylidene]ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(2-sulfonatoethyl)benzo[e]indol-3-ium-7-sulfonate is sourced from PubChem (CID 157179808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).