2-[(2E,5E)-2,5-bis[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-4-methylcyclohexane-1,3,5-trione;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(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]-1,1,3-trimethylbenzo[e]indole;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-methylcyclohex-3-ene-1-sulfonate;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-sulfinatooxycyclohex-3-ene-1-sulfonate;methane;bis(4-methylbenzenesulfonate);triethylazanium

C241H262Cl3N13O24S13 — CID 158432815

IUPAC2-[(2E,5E)-2,5-bis[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-4-methylcyclohexane-1,3,5-trione;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(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]-1,1,3-trimethylbenzo[e]indole;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-methylcyclohex-3-ene-1-sulfonate;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-sulfinatooxycyclohex-3-ene-1-sulfonate;methane;bis(4-methylbenzenesulfonate);triethylazanium
SMILESC.C.CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CC1C(=O)CC(=O)C(=C2/C(=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)C)CC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)C1=O.CCN1/C(=C/C=C2/C=C(/C=C/c3sc4ccccc4[n+]3CC)CC(C)(S(=O)(=O)[O-])C2)Sc2ccccc21.CCN1/C(=C/C=C2/C=C(/C=C/c3sc4ccccc4[n+]3CC)CC(OS(=O)[O-])(S(=O)(=O)[O-])C2)Sc2ccccc21.CCN1/C(=C/C=C2\CC(C)(C)CC(/C=C/c3sc4ccccc4[n+]3CC)=C2Cl)Sc2ccccc21.CC[NH+](CC)CC.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C46H51ClN2O6S2.C46H44N2O3.C40H40ClN2.C30H32ClN2S2.C29H30N2O3S3.C28H28N2O6S4.2C7H8O3S.C6H15N.2CH4/c1-45(2)40(48(28-9-11-30-56(50,51)52)38-24-20-32-14-5-7-18-36(32)42(38)45)26-22-34-16-13-17-35(44(34)47)23-27-41-46(3,4)43-37-19-8-6-15-33(37)21-25-39(43)49(41)29-10-12-31-57(53,54)55;1-27-36(49)26-37(50)41(44(27)51)40-30(20-24-38-45(2,3)42-32-14-10-8-12-28(32)18-22-34(42)47(38)6)16-17-31(40)21-25-39-46(4,5)43-33-15-11-9-13-29(33)19-23-35(43)48(39)7;1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;1-5-32-23-11-7-9-13-25(23)34-27(32)17-15-21-19-30(3,4)20-22(29(21)31)16-18-28-33(6-2)24-12-8-10-14-26(24)35-28;1-4-30-23-10-6-8-12-25(23)35-27(30)16-14-21-18-22(20-29(3,19-21)37(32,33)34)15-17-28-31(5-2)24-11-7-9-13-26(24)36-28;1-3-29-22-9-5-7-11-24(22)37-26(29)15-13-20-17-21(19-28(18-20,36-39(31)32)40(33,34)35)14-16-27-30(4-2)23-10-6-8-12-25(23)38-27;2*1-6-2-4-7(5-3-6)11(8,9)10;1-4-7(5-2)6-3;;/h5-8,14-15,18-27H,9-13,16-17,28-31H2,1-4H3,(H-,50,51,52,53,54,55);8-15,18-25,27H,16-17,26H2,1-7H3;7-10,12-13,16-25H,11,14-15H2,1-6H3;7-18H,5-6,19-20H2,1-4H3;6-18H,4-5,19-20H2,1-3H3;5-17H,3-4,18-19H2,1-2H3,(H-,31,32,33,34,35);2*2-5H,1H3,(H,8,9,10);4-6H2,1-3H3;2*1H4/q;;2*+1;;;;;;;/p-2/b;30-20+,31-21+,38-24+,39-25+;;;;;;;;;
InChIKeyPEXSXSUWQZSEMG-QNTPGOMDSA-L
MW4248.04 g/mol
LogP54.26
Rot. Bonds42

About 2-[(2E,5E)-2,5-bis[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-4-methylcyclohexane-1,3,5-trione;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(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]-1,1,3-trimethylbenzo[e]indole;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-methylcyclohex-3-ene-1-sulfonate;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-sulfinatooxycyclohex-3-ene-1-sulfonate;methane;bis(4-methylbenzenesulfonate);triethylazanium

2-[(2E,5E)-2,5-bis[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-4-methylcyclohexane-1,3,5-trione;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(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]-1,1,3-trimethylbenzo[e]indole;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-methylcyclohex-3-ene-1-sulfonate;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-sulfinatooxycyclohex-3-ene-1-sulfonate;methane;bis(4-methylbenzenesulfonate);triethylazanium (PubChem CID 158432815) has the molecular formula C241H262Cl3N13O24S13 and a molecular weight of 4248.04 g/mol. Its IUPAC name is 2-[(2E,5E)-2,5-bis[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-4-methylcyclohexane-1,3,5-trione;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(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]-1,1,3-trimethylbenzo[e]indole;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-methylcyclohex-3-ene-1-sulfonate;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-sulfinatooxycyclohex-3-ene-1-sulfonate;methane;bis(4-methylbenzenesulfonate);triethylazanium.

Molecular Properties

Compound Name2-[(2E,5E)-2,5-bis[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-4-methylcyclohexane-1,3,5-trione;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(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]-1,1,3-trimethylbenzo[e]indole;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-methylcyclohex-3-ene-1-sulfonate;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-sulfinatooxycyclohex-3-ene-1-sulfonate;methane;bis(4-methylbenzenesulfonate);triethylazanium
PubChem CID158432815
Molecular FormulaC241H262Cl3N13O24S13
Molecular Weight4248.04 g/mol
Exact Mass4242.51
IUPAC Name2-[(2E,5E)-2,5-bis[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-4-methylcyclohexane-1,3,5-trione;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(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]-1,1,3-trimethylbenzo[e]indole;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-methylcyclohex-3-ene-1-sulfonate;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-sulfinatooxycyclohex-3-ene-1-sulfonate;methane;bis(4-methylbenzenesulfonate);triethylazanium
SMILESC.C.CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CC1C(=O)CC(=O)C(=C2/C(=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)C)CC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)C1=O.CCN1/C(=C/C=C2/C=C(/C=C/c3sc4ccccc4[n+]3CC)CC(C)(S(=O)(=O)[O-])C2)Sc2ccccc21.CCN1/C(=C/C=C2/C=C(/C=C/c3sc4ccccc4[n+]3CC)CC(OS(=O)[O-])(S(=O)(=O)[O-])C2)Sc2ccccc21.CCN1/C(=C/C=C2\CC(C)(C)CC(/C=C/c3sc4ccccc4[n+]3CC)=C2Cl)Sc2ccccc21.CC[NH+](CC)CC.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C46H51ClN2O6S2.C46H44N2O3.C40H40ClN2.C30H32ClN2S2.C29H30N2O3S3.C28H28N2O6S4.2C7H8O3S.C6H15N.2CH4/c1-45(2)40(48(28-9-11-30-56(50,51)52)38-24-20-32-14-5-7-18-36(32)42(38)45)26-22-34-16-13-17-35(44(34)47)23-27-41-46(3,4)43-37-19-8-6-15-33(37)21-25-39(43)49(41)29-10-12-31-57(53,54)55;1-27-36(49)26-37(50)41(44(27)51)40-30(20-24-38-45(2,3)42-32-14-10-8-12-28(32)18-22-34(42)47(38)6)16-17-31(40)21-25-39-46(4,5)43-33-15-11-9-13-29(33)19-23-35(43)48(39)7;1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;1-5-32-23-11-7-9-13-25(23)34-27(32)17-15-21-19-30(3,4)20-22(29(21)31)16-18-28-33(6-2)24-12-8-10-14-26(24)35-28;1-4-30-23-10-6-8-12-25(23)35-27(30)16-14-21-18-22(20-29(3,19-21)37(32,33)34)15-17-28-31(5-2)24-11-7-9-13-26(24)36-28;1-3-29-22-9-5-7-11-24(22)37-26(29)15-13-20-17-21(19-28(18-20,36-39(31)32)40(33,34)35)14-16-27-30(4-2)23-10-6-8-12-25(23)38-27;2*1-6-2-4-7(5-3-6)11(8,9)10;1-4-7(5-2)6-3;;/h5-8,14-15,18-27H,9-13,16-17,28-31H2,1-4H3,(H-,50,51,52,53,54,55);8-15,18-25,27H,16-17,26H2,1-7H3;7-10,12-13,16-25H,11,14-15H2,1-6H3;7-18H,5-6,19-20H2,1-4H3;6-18H,4-5,19-20H2,1-3H3;5-17H,3-4,18-19H2,1-2H3,(H-,31,32,33,34,35);2*2-5H,1H3,(H,8,9,10);4-6H2,1-3H3;2*1H4/q;;2*+1;;;;;;;/p-2/b;30-20+,31-21+,38-24+,39-25+;;;;;;;;;
InChIKeyPEXSXSUWQZSEMG-QNTPGOMDSA-L
XLogP54.26
TPSA485.72 Ų
H-Bond Donors2
H-Bond Acceptors36
Rotatable Bonds42
Heavy Atoms294
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004248.04
LogP ≤ 554.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1036

Analyze 2-[(2E,5E)-2,5-bis[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-4-methylcyclohexane-1,3,5-trione;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(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]-1,1,3-trimethylbenzo[e]indole;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-methylcyclohex-3-ene-1-sulfonate;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-sulfinatooxycyclohex-3-ene-1-sulfonate;methane;bis(4-methylbenzenesulfonate);triethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5E)-2,5-bis[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-4-methylcyclohexane-1,3,5-trione;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(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]-1,1,3-trimethylbenzo[e]indole;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-methylcyclohex-3-ene-1-sulfonate;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-sulfinatooxycyclohex-3-ene-1-sulfonate;methane;bis(4-methylbenzenesulfonate);triethylazanium?
The IUPAC name of 2-[(2E,5E)-2,5-bis[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-4-methylcyclohexane-1,3,5-trione;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(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]-1,1,3-trimethylbenzo[e]indole;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-methylcyclohex-3-ene-1-sulfonate;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-sulfinatooxycyclohex-3-ene-1-sulfonate;methane;bis(4-methylbenzenesulfonate);triethylazanium (CID 158432815) is 2-[(2E,5E)-2,5-bis[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-4-methylcyclohexane-1,3,5-trione;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(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]-1,1,3-trimethylbenzo[e]indole;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-methylcyclohex-3-ene-1-sulfonate;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-sulfinatooxycyclohex-3-ene-1-sulfonate;methane;bis(4-methylbenzenesulfonate);triethylazanium.
What is the SMILES notation for 2-[(2E,5E)-2,5-bis[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-4-methylcyclohexane-1,3,5-trione;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(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]-1,1,3-trimethylbenzo[e]indole;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-methylcyclohex-3-ene-1-sulfonate;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-sulfinatooxycyclohex-3-ene-1-sulfonate;methane;bis(4-methylbenzenesulfonate);triethylazanium?
The canonical SMILES for 2-[(2E,5E)-2,5-bis[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-4-methylcyclohexane-1,3,5-trione;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(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]-1,1,3-trimethylbenzo[e]indole;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-methylcyclohex-3-ene-1-sulfonate;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-sulfinatooxycyclohex-3-ene-1-sulfonate;methane;bis(4-methylbenzenesulfonate);triethylazanium is C.C.CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)=C2Cl)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.CC1C(=O)CC(=O)C(=C2/C(=C/C=C3/N(C)c4ccc5ccccc5c4C3(C)C)CC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)C1=O.CCN1/C(=C/C=C2/C=C(/C=C/c3sc4ccccc4[n+]3CC)CC(C)(S(=O)(=O)[O-])C2)Sc2ccccc21.CCN1/C(=C/C=C2/C=C(/C=C/c3sc4ccccc4[n+]3CC)CC(OS(=O)[O-])(S(=O)(=O)[O-])C2)Sc2ccccc21.CCN1/C(=C/C=C2\CC(C)(C)CC(/C=C/c3sc4ccccc4[n+]3CC)=C2Cl)Sc2ccccc21.CC[NH+](CC)CC.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[(2E,5E)-2,5-bis[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-4-methylcyclohexane-1,3,5-trione;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(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]-1,1,3-trimethylbenzo[e]indole;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-methylcyclohex-3-ene-1-sulfonate;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-sulfinatooxycyclohex-3-ene-1-sulfonate;methane;bis(4-methylbenzenesulfonate);triethylazanium?
The InChIKey is PEXSXSUWQZSEMG-QNTPGOMDSA-L. The full InChI is InChI=1S/C46H51ClN2O6S2.C46H44N2O3.C40H40ClN2.C30H32ClN2S2.C29H30N2O3S3.C28H28N2O6S4.2C7H8O3S.C6H15N.2CH4/c1-45(2)40(48(28-9-11-30-56(50,51)52)38-24-20-32-14-5-7-18-36(32)42(38)45)26-22-34-16-13-17-35(44(34)47)23-27-41-46(3,4)43-37-19-8-6-15-33(37)21-25-39(43)49(41)29-10-12-31-57(53,54)55;1-27-36(49)26-37(50)41(44(27)51)40-30(20-24-38-45(2,3)42-32-14-10-8-12-28(32)18-22-34(42)47(38)6)16-17-31(40)21-25-39-46(4,5)43-33-15-11-9-13-29(33)19-23-35(43)48(39)7;1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;1-5-32-23-11-7-9-13-25(23)34-27(32)17-15-21-19-30(3,4)20-22(29(21)31)16-18-28-33(6-2)24-12-8-10-14-26(24)35-28;1-4-30-23-10-6-8-12-25(23)35-27(30)16-14-21-18-22(20-29(3,19-21)37(32,33)34)15-17-28-31(5-2)24-11-7-9-13-26(24)36-28;1-3-29-22-9-5-7-11-24(22)37-26(29)15-13-20-17-21(19-28(18-20,36-39(31)32)40(33,34)35)14-16-27-30(4-2)23-10-6-8-12-25(23)38-27;2*1-6-2-4-7(5-3-6)11(8,9)10;1-4-7(5-2)6-3;;/h5-8,14-15,18-27H,9-13,16-17,28-31H2,1-4H3,(H-,50,51,52,53,54,55);8-15,18-25,27H,16-17,26H2,1-7H3;7-10,12-13,16-25H,11,14-15H2,1-6H3;7-18H,5-6,19-20H2,1-4H3;6-18H,4-5,19-20H2,1-3H3;5-17H,3-4,18-19H2,1-2H3,(H-,31,32,33,34,35);2*2-5H,1H3,(H,8,9,10);4-6H2,1-3H3;2*1H4/q;;2*+1;;;;;;;/p-2/b;30-20+,31-21+,38-24+,39-25+;;;;;;;;;.
What are the key properties of 2-[(2E,5E)-2,5-bis[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-4-methylcyclohexane-1,3,5-trione;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(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]-1,1,3-trimethylbenzo[e]indole;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-methylcyclohex-3-ene-1-sulfonate;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-sulfinatooxycyclohex-3-ene-1-sulfonate;methane;bis(4-methylbenzenesulfonate);triethylazanium?
2-[(2E,5E)-2,5-bis[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-4-methylcyclohexane-1,3,5-trione;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(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]-1,1,3-trimethylbenzo[e]indole;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-methylcyclohex-3-ene-1-sulfonate;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-sulfinatooxycyclohex-3-ene-1-sulfonate;methane;bis(4-methylbenzenesulfonate);triethylazanium has a molecular weight of 4248.04 g/mol, XLogP of 54.26, 42 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5E)-2,5-bis[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-4-methylcyclohexane-1,3,5-trione;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(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]-1,1,3-trimethylbenzo[e]indole;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-methylcyclohex-3-ene-1-sulfonate;(5E)-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-sulfinatooxycyclohex-3-ene-1-sulfonate;methane;bis(4-methylbenzenesulfonate);triethylazanium is sourced from PubChem (CID 158432815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).