4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-ethoxycarbonylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-(methylcarbamoyl)cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-carboxyphenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate

C214H233N11O29S11 — CID 157295490

IUPAC4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-ethoxycarbonylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-(methylcarbamoyl)cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-carboxyphenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
SMILESCC1(C)C(/C=C/C2=C(Sc3ccc(C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CC1(C)C(/C=C/C2=C(Sc3ccccc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CCOC(=O)C1CC(/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=C(c2ccc(N)cc2)/C(=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C1.CNC(=O)C1CC(/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=C(Sc2ccc(N)cc2)/C(=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C1
InChIInChI=1S/C55H61N3O8S2.C54H60N4O7S3.C53H56N2O8S3.C52H56N2O6S3/c1-6-66-53(59)42-35-40(23-29-48-54(2,3)51-44-17-9-7-15-37(44)21-27-46(51)57(48)31-11-13-33-67(60,61)62)50(39-19-25-43(56)26-20-39)41(36-42)24-30-49-55(4,5)52-45-18-10-8-16-38(45)22-28-47(52)58(49)32-12-14-34-68(63,64)65;1-53(2)47(57(30-10-12-32-67(60,61)62)45-26-18-36-14-6-8-16-43(36)49(45)53)28-20-38-34-40(52(59)56-5)35-39(51(38)66-42-24-22-41(55)23-25-42)21-29-48-54(3,4)50-44-17-9-7-15-37(44)19-27-46(50)58(48)31-11-13-33-68(63,64)65;1-52(2)46(54(32-9-11-34-65(58,59)60)44-28-22-36-14-5-7-18-42(36)48(44)52)30-24-38-16-13-17-39(50(38)64-41-26-20-40(21-27-41)51(56)57)25-31-47-53(3,4)49-43-19-8-6-15-37(43)23-29-45(49)55(47)33-10-12-35-66(61,62)63;1-51(2)46(53(33-12-14-35-62(55,56)57)44-29-25-37-17-8-10-23-42(37)48(44)51)31-27-39-19-16-20-40(50(39)61-41-21-6-5-7-22-41)28-32-47-52(3,4)49-43-24-11-9-18-38(43)26-30-45(49)54(47)34-13-15-36-63(58,59)60/h7-10,15-30,42,56H,6,11-14,31-36H2,1-5H3,(H2,60,61,62,63,64,65);6-9,14-29,40H,10-13,30-35,55H2,1-5H3,(H2-,56,59,60,61,62,63,64,65);5-8,14-15,18-31H,9-13,16-17,32-35H2,1-4H3,(H2-,56,57,58,59,60,61,62,63);5-11,17-18,21-32H,12-16,19-20,33-36H2,1-4H3,(H-,55,56,57,58,59,60)/b40-23+,48-29+;;;
InChIKeyBBHJRGNTBZJTIX-HGWNXLRASA-N
MW3776.00 g/mol
LogP44.06
Rot. Bonds63

About 4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-ethoxycarbonylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-(methylcarbamoyl)cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-carboxyphenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate

4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-ethoxycarbonylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-(methylcarbamoyl)cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-carboxyphenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 157295490) has the molecular formula C214H233N11O29S11 and a molecular weight of 3776.00 g/mol. Its IUPAC name is 4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-ethoxycarbonylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-(methylcarbamoyl)cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-carboxyphenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-ethoxycarbonylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-(methylcarbamoyl)cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-carboxyphenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
PubChem CID157295490
Molecular FormulaC214H233N11O29S11
Molecular Weight3776.00 g/mol
Exact Mass3772.40
IUPAC Name4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-ethoxycarbonylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-(methylcarbamoyl)cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-carboxyphenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
SMILESCC1(C)C(/C=C/C2=C(Sc3ccc(C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CC1(C)C(/C=C/C2=C(Sc3ccccc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CCOC(=O)C1CC(/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=C(c2ccc(N)cc2)/C(=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C1.CNC(=O)C1CC(/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=C(Sc2ccc(N)cc2)/C(=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C1
InChIInChI=1S/C55H61N3O8S2.C54H60N4O7S3.C53H56N2O8S3.C52H56N2O6S3/c1-6-66-53(59)42-35-40(23-29-48-54(2,3)51-44-17-9-7-15-37(44)21-27-46(51)57(48)31-11-13-33-67(60,61)62)50(39-19-25-43(56)26-20-39)41(36-42)24-30-49-55(4,5)52-45-18-10-8-16-38(45)22-28-47(52)58(49)32-12-14-34-68(63,64)65;1-53(2)47(57(30-10-12-32-67(60,61)62)45-26-18-36-14-6-8-16-43(36)49(45)53)28-20-38-34-40(52(59)56-5)35-39(51(38)66-42-24-22-41(55)23-25-42)21-29-48-54(3,4)50-44-17-9-7-15-37(44)19-27-46(50)58(48)31-11-13-33-68(63,64)65;1-52(2)46(54(32-9-11-34-65(58,59)60)44-28-22-36-14-5-7-18-42(36)48(44)52)30-24-38-16-13-17-39(50(38)64-41-26-20-40(21-27-41)51(56)57)25-31-47-53(3,4)49-43-19-8-6-15-37(43)23-29-45(49)55(47)33-10-12-35-66(61,62)63;1-51(2)46(53(33-12-14-35-62(55,56)57)44-29-25-37-17-8-10-23-42(37)48(44)51)31-27-39-19-16-20-40(50(39)61-41-21-6-5-7-22-41)28-32-47-52(3,4)49-43-24-11-9-18-38(43)26-30-45(49)54(47)34-13-15-36-63(58,59)60/h7-10,15-30,42,56H,6,11-14,31-36H2,1-5H3,(H2,60,61,62,63,64,65);6-9,14-29,40H,10-13,30-35,55H2,1-5H3,(H2-,56,59,60,61,62,63,64,65);5-8,14-15,18-31H,9-13,16-17,32-35H2,1-4H3,(H2-,56,57,58,59,60,61,62,63);5-11,17-18,21-32H,12-16,19-20,33-36H2,1-4H3,(H-,55,56,57,58,59,60)/b40-23+,48-29+;;;
InChIKeyBBHJRGNTBZJTIX-HGWNXLRASA-N
XLogP44.06
TPSA616.02 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds63
Heavy Atoms265
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003776.00
LogP ≤ 544.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Analyze 4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-ethoxycarbonylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-(methylcarbamoyl)cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-carboxyphenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate with MolForge

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Related Compounds

4-[2-[2-[2-(4-aminophenyl)sulfanyl-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 123502183
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 140819806
4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[hydroxy(methylamino)methyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 118520857
3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonyl-2-methylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid
CID 72521911
sodium 4-[(2E)-2-[(2E)-2-[2-(4-aminophenyl)sulfanyl-3-[(E)-2-[3-(4-sulfobutyl)-1,2-dihydrobenzo[e]indol-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 58212381
disodium;3-[(2E)-2-[(2E)-2-[2-[3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-4-ethoxycarbonylcyclohexen-1-yl]sulfanylpropylsulfanyl]-3-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate
CID 59875401
3-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonyl-2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethylsulfanyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid
CID 59875397
CID 159207389
CID 159207389
azanium 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-2-(1-methoxy-1-oxopropan-2-yl)sulfanylcyclopenten-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
CID 158495617
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 58332505
(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 167208037
4-[(2E)-2-[(2E)-2-[2-(2,6-diiodo-4-methylphenoxy)-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 58332462

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-ethoxycarbonylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-(methylcarbamoyl)cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-carboxyphenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?
The IUPAC name of 4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-ethoxycarbonylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-(methylcarbamoyl)cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-carboxyphenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate (CID 157295490) is 4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-ethoxycarbonylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-(methylcarbamoyl)cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-carboxyphenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-ethoxycarbonylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-(methylcarbamoyl)cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-carboxyphenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?
The canonical SMILES for 4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-ethoxycarbonylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-(methylcarbamoyl)cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-carboxyphenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate is CC1(C)C(/C=C/C2=C(Sc3ccc(C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CC1(C)C(/C=C/C2=C(Sc3ccccc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CCOC(=O)C1CC(/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=C(c2ccc(N)cc2)/C(=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C1.CNC(=O)C1CC(/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=C(Sc2ccc(N)cc2)/C(=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C1.
What is the InChIKey of 4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-ethoxycarbonylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-(methylcarbamoyl)cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-carboxyphenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?
The InChIKey is BBHJRGNTBZJTIX-HGWNXLRASA-N. The full InChI is InChI=1S/C55H61N3O8S2.C54H60N4O7S3.C53H56N2O8S3.C52H56N2O6S3/c1-6-66-53(59)42-35-40(23-29-48-54(2,3)51-44-17-9-7-15-37(44)21-27-46(51)57(48)31-11-13-33-67(60,61)62)50(39-19-25-43(56)26-20-39)41(36-42)24-30-49-55(4,5)52-45-18-10-8-16-38(45)22-28-47(52)58(49)32-12-14-34-68(63,64)65;1-53(2)47(57(30-10-12-32-67(60,61)62)45-26-18-36-14-6-8-16-43(36)49(45)53)28-20-38-34-40(52(59)56-5)35-39(51(38)66-42-24-22-41(55)23-25-42)21-29-48-54(3,4)50-44-17-9-7-15-37(44)19-27-46(50)58(48)31-11-13-33-68(63,64)65;1-52(2)46(54(32-9-11-34-65(58,59)60)44-28-22-36-14-5-7-18-42(36)48(44)52)30-24-38-16-13-17-39(50(38)64-41-26-20-40(21-27-41)51(56)57)25-31-47-53(3,4)49-43-19-8-6-15-37(43)23-29-45(49)55(47)33-10-12-35-66(61,62)63;1-51(2)46(53(33-12-14-35-62(55,56)57)44-29-25-37-17-8-10-23-42(37)48(44)51)31-27-39-19-16-20-40(50(39)61-41-21-6-5-7-22-41)28-32-47-52(3,4)49-43-24-11-9-18-38(43)26-30-45(49)54(47)34-13-15-36-63(58,59)60/h7-10,15-30,42,56H,6,11-14,31-36H2,1-5H3,(H2,60,61,62,63,64,65);6-9,14-29,40H,10-13,30-35,55H2,1-5H3,(H2-,56,59,60,61,62,63,64,65);5-8,14-15,18-31H,9-13,16-17,32-35H2,1-4H3,(H2-,56,57,58,59,60,61,62,63);5-11,17-18,21-32H,12-16,19-20,33-36H2,1-4H3,(H-,55,56,57,58,59,60)/b40-23+,48-29+;;;.
What are the key properties of 4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-ethoxycarbonylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-(methylcarbamoyl)cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-carboxyphenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate?
4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-ethoxycarbonylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-(methylcarbamoyl)cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-carboxyphenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 3776.00 g/mol, XLogP of 44.06, 63 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-ethoxycarbonylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-aminophenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-5-(methylcarbamoyl)cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-(4-carboxyphenyl)sulfanyl-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 157295490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).