heptasodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-8-(4-sulfonatobutoxy)-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[7-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[3-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[2-[5-[8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

C200H233N10Na7O46S11 — CID 158020918

IUPACheptasodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-8-(4-sulfonatobutoxy)-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[7-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[3-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[2-[5-[8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
SMILESCC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc4ccc(OCCCCCC(=O)ON5C(=O)CCC5=O)cc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccc(OCCCCS(=O)(=O)[O-])cc3c21.CC1(C)C(=CC=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccc(OCCCCCC(=O)ON5C(=O)CCC5=O)cc4c3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.Cc1ccc2ccc3c(c2c1)C(C)(C)C(C=CC=C1N(CCCCS(=O)(=O)[O-])c2ccc4ccc(OCCCCS(=O)(=O)[O-])cc4c2C1(C)C)=[N+]3CCCCS(=O)(=O)[O-].Cc1ccc2ccc3c(c2c1)C(C)(C)C(C=CC=CC=CC=C1N(CCCCS(=O)(=O)[O-])c2ccc4ccc(OCCCCS(=O)(=O)[O-])cc4c2C1(C)C)=[N+]3CCCCS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C57H69N3O15S3.C51H59N3O11S2.C48H58N2O10S3.C44H54N2O10S3.7Na/c1-56(2)49(58(32-12-16-36-76(64,65)66)47-28-24-41-22-26-43(39-45(41)54(47)56)73-34-14-8-11-21-53(63)75-60-51(61)30-31-52(60)62)19-9-6-5-7-10-20-50-57(3,4)55-46-40-44(74-35-15-18-38-78(70,71)72)27-23-42(46)25-29-48(55)59(50)33-13-17-37-77(67,68)69;1-50(2)43(52(30-12-15-33-66(58,59)60)41-26-23-36-17-10-11-18-39(36)48(41)50)19-7-5-8-20-44-51(3,4)49-40-35-38(64-32-14-6-9-21-47(57)65-54-45(55)28-29-46(54)56)25-22-37(40)24-27-42(49)53(44)31-13-16-34-67(61,62)63;1-35-19-20-36-22-25-41-45(39(36)33-35)47(2,3)43(49(41)27-11-14-30-61(51,52)53)17-9-7-6-8-10-18-44-48(4,5)46-40-34-38(60-29-13-16-32-63(57,58)59)24-21-37(40)23-26-42(46)50(44)28-12-15-31-62(54,55)56;1-31-15-16-32-18-21-37-41(35(32)29-31)43(2,3)39(45(37)23-6-9-26-57(47,48)49)13-12-14-40-44(4,5)42-36-30-34(56-25-8-11-28-59(53,54)55)20-17-33(36)19-22-38(42)46(40)24-7-10-27-58(50,51)52;;;;;;;/h5-7,9-10,19-20,22-29,39-40H,8,11-18,21,30-38H2,1-4H3,(H2-,64,65,66,67,68,69,70,71,72);5,7-8,10-11,17-20,22-27,35H,6,9,12-16,21,28-34H2,1-4H3,(H-,58,59,60,61,62,63);6-10,17-26,33-34H,11-16,27-32H2,1-5H3,(H2-,51,52,53,54,55,56,57,58,59);12-22,29-30H,6-11,23-28H2,1-5H3,(H2-,47,48,49,50,51,52,53,54,55);;;;;;;/q;;;;7*+1/p-7
InChIKeyBFCOCAMMTZRRMN-UHFFFAOYSA-G
MW4026.75 g/mol
LogP11.66
Rot. Bonds87

About heptasodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-8-(4-sulfonatobutoxy)-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[7-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[3-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[2-[5-[8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate

heptasodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-8-(4-sulfonatobutoxy)-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[7-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[3-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[2-[5-[8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate (PubChem CID 158020918) has the molecular formula C200H233N10Na7O46S11 and a molecular weight of 4026.75 g/mol. Its IUPAC name is heptasodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-8-(4-sulfonatobutoxy)-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[7-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[3-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[2-[5-[8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate.

Molecular Properties

Compound Nameheptasodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-8-(4-sulfonatobutoxy)-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[7-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[3-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[2-[5-[8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
PubChem CID158020918
Molecular FormulaC200H233N10Na7O46S11
Molecular Weight4026.75 g/mol
Exact Mass4023.24
IUPAC Nameheptasodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-8-(4-sulfonatobutoxy)-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[7-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[3-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[2-[5-[8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
SMILESCC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc4ccc(OCCCCCC(=O)ON5C(=O)CCC5=O)cc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccc(OCCCCS(=O)(=O)[O-])cc3c21.CC1(C)C(=CC=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccc(OCCCCCC(=O)ON5C(=O)CCC5=O)cc4c3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.Cc1ccc2ccc3c(c2c1)C(C)(C)C(C=CC=C1N(CCCCS(=O)(=O)[O-])c2ccc4ccc(OCCCCS(=O)(=O)[O-])cc4c2C1(C)C)=[N+]3CCCCS(=O)(=O)[O-].Cc1ccc2ccc3c(c2c1)C(C)(C)C(C=CC=CC=CC=C1N(CCCCS(=O)(=O)[O-])c2ccc4ccc(OCCCCS(=O)(=O)[O-])cc4c2C1(C)C)=[N+]3CCCCS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C57H69N3O15S3.C51H59N3O11S2.C48H58N2O10S3.C44H54N2O10S3.7Na/c1-56(2)49(58(32-12-16-36-76(64,65)66)47-28-24-41-22-26-43(39-45(41)54(47)56)73-34-14-8-11-21-53(63)75-60-51(61)30-31-52(60)62)19-9-6-5-7-10-20-50-57(3,4)55-46-40-44(74-35-15-18-38-78(70,71)72)27-23-42(46)25-29-48(55)59(50)33-13-17-37-77(67,68)69;1-50(2)43(52(30-12-15-33-66(58,59)60)41-26-23-36-17-10-11-18-39(36)48(41)50)19-7-5-8-20-44-51(3,4)49-40-35-38(64-32-14-6-9-21-47(57)65-54-45(55)28-29-46(54)56)25-22-37(40)24-27-42(49)53(44)31-13-16-34-67(61,62)63;1-35-19-20-36-22-25-41-45(39(36)33-35)47(2,3)43(49(41)27-11-14-30-61(51,52)53)17-9-7-6-8-10-18-44-48(4,5)46-40-34-38(60-29-13-16-32-63(57,58)59)24-21-37(40)23-26-42(46)50(44)28-12-15-31-62(54,55)56;1-31-15-16-32-18-21-37-41(35(32)29-31)43(2,3)39(45(37)23-6-9-26-57(47,48)49)13-12-14-40-44(4,5)42-36-30-34(56-25-8-11-28-59(53,54)55)20-17-33(36)19-22-38(42)46(40)24-7-10-27-58(50,51)52;;;;;;;/h5-7,9-10,19-20,22-29,39-40H,8,11-18,21,30-38H2,1-4H3,(H2-,64,65,66,67,68,69,70,71,72);5,7-8,10-11,17-20,22-27,35H,6,9,12-16,21,28-34H2,1-4H3,(H-,58,59,60,61,62,63);6-10,17-26,33-34H,11-16,27-32H2,1-5H3,(H2-,51,52,53,54,55,56,57,58,59);12-22,29-30H,6-11,23-28H2,1-5H3,(H2-,47,48,49,50,51,52,53,54,55);;;;;;;/q;;;;7*+1/p-7
InChIKeyBFCOCAMMTZRRMN-UHFFFAOYSA-G
XLogP11.66
TPSA827.71 Ų
H-Bond Donors
H-Bond Acceptors50
Rotatable Bonds87
Heavy Atoms274
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004026.75
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1050

Analyze heptasodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-8-(4-sulfonatobutoxy)-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[7-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[3-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[2-[5-[8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate with MolForge

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Related Compounds

4-[2-[7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-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 155891150
4-[2-[7-[1,1-dimethyl-8-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 160587647
1-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 58122276
sodium 4-[2-[(2E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169410069
(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-1,1-dimethyl-2-[(2E,4E)-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]hexanoate
CID 154703075
4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-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 58122269
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
sodium 4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 58528039
(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-1,1-dimethyl-2-[(Z)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-3-yl]hexanoate
CID 171028830
1-[6-[2-[(1E,3E,5E,7Z)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 15864222
4-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 59867185
4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 135673376

Frequently Asked Questions

What is the IUPAC name of heptasodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-8-(4-sulfonatobutoxy)-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[7-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[3-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[2-[5-[8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?
The IUPAC name of heptasodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-8-(4-sulfonatobutoxy)-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[7-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[3-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[2-[5-[8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate (CID 158020918) is heptasodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-8-(4-sulfonatobutoxy)-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[7-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[3-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[2-[5-[8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate.
What is the SMILES notation for heptasodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-8-(4-sulfonatobutoxy)-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[7-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[3-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[2-[5-[8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?
The canonical SMILES for heptasodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-8-(4-sulfonatobutoxy)-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[7-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[3-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[2-[5-[8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate is CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc4ccc(OCCCCCC(=O)ON5C(=O)CCC5=O)cc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccc(OCCCCS(=O)(=O)[O-])cc3c21.CC1(C)C(=CC=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccc(OCCCCCC(=O)ON5C(=O)CCC5=O)cc4c3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.Cc1ccc2ccc3c(c2c1)C(C)(C)C(C=CC=C1N(CCCCS(=O)(=O)[O-])c2ccc4ccc(OCCCCS(=O)(=O)[O-])cc4c2C1(C)C)=[N+]3CCCCS(=O)(=O)[O-].Cc1ccc2ccc3c(c2c1)C(C)(C)C(C=CC=CC=CC=C1N(CCCCS(=O)(=O)[O-])c2ccc4ccc(OCCCCS(=O)(=O)[O-])cc4c2C1(C)C)=[N+]3CCCCS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of heptasodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-8-(4-sulfonatobutoxy)-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[7-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[3-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[2-[5-[8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?
The InChIKey is BFCOCAMMTZRRMN-UHFFFAOYSA-G. The full InChI is InChI=1S/C57H69N3O15S3.C51H59N3O11S2.C48H58N2O10S3.C44H54N2O10S3.7Na/c1-56(2)49(58(32-12-16-36-76(64,65)66)47-28-24-41-22-26-43(39-45(41)54(47)56)73-34-14-8-11-21-53(63)75-60-51(61)30-31-52(60)62)19-9-6-5-7-10-20-50-57(3,4)55-46-40-44(74-35-15-18-38-78(70,71)72)27-23-42(46)25-29-48(55)59(50)33-13-17-37-77(67,68)69;1-50(2)43(52(30-12-15-33-66(58,59)60)41-26-23-36-17-10-11-18-39(36)48(41)50)19-7-5-8-20-44-51(3,4)49-40-35-38(64-32-14-6-9-21-47(57)65-54-45(55)28-29-46(54)56)25-22-37(40)24-27-42(49)53(44)31-13-16-34-67(61,62)63;1-35-19-20-36-22-25-41-45(39(36)33-35)47(2,3)43(49(41)27-11-14-30-61(51,52)53)17-9-7-6-8-10-18-44-48(4,5)46-40-34-38(60-29-13-16-32-63(57,58)59)24-21-37(40)23-26-42(46)50(44)28-12-15-31-62(54,55)56;1-31-15-16-32-18-21-37-41(35(32)29-31)43(2,3)39(45(37)23-6-9-26-57(47,48)49)13-12-14-40-44(4,5)42-36-30-34(56-25-8-11-28-59(53,54)55)20-17-33(36)19-22-38(42)46(40)24-7-10-27-58(50,51)52;;;;;;;/h5-7,9-10,19-20,22-29,39-40H,8,11-18,21,30-38H2,1-4H3,(H2-,64,65,66,67,68,69,70,71,72);5,7-8,10-11,17-20,22-27,35H,6,9,12-16,21,28-34H2,1-4H3,(H-,58,59,60,61,62,63);6-10,17-26,33-34H,11-16,27-32H2,1-5H3,(H2-,51,52,53,54,55,56,57,58,59);12-22,29-30H,6-11,23-28H2,1-5H3,(H2-,47,48,49,50,51,52,53,54,55);;;;;;;/q;;;;7*+1/p-7.
What are the key properties of heptasodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-8-(4-sulfonatobutoxy)-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[7-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[3-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[2-[5-[8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate?
heptasodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-8-(4-sulfonatobutoxy)-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[7-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[3-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[2-[5-[8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate has a molecular weight of 4026.75 g/mol, XLogP of 11.66, 87 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for heptasodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-8-(4-sulfonatobutoxy)-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[7-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[1,1-dimethyl-8-(4-sulfonatobutoxy)-2-[3-[1,1,8-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]benzo[e]indol-3-yl]butane-1-sulfonate;4-[2-[5-[8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 158020918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).