3-[2-[(1E,3Z,5E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate

C106H155N9O47S8 — CID 136602961

IUPAC3-[2-[(1E,3Z,5E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
SMILESCC1(C)C(/C=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)cn2)=[N+](CCCS(=O)(=O)[O-])c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
InChIInChI=1S/C106H155N9O47S8/c1-105(2)96(114(23-5-73-164(119,120)121)92-17-14-87-89(99(92)105)75-85(167(127,128)129)77-94(87)169(133,134)135)19-12-82(13-20-97-106(3,4)100-90-76-86(168(130,131)132)78-95(170(136,137)138)88(90)15-18-93(100)115(97)24-6-74-165(122,123)124)91-16-11-84(80-109-91)101(117)108-22-26-140-28-30-142-32-34-144-36-38-146-40-42-148-44-46-150-48-50-152-52-54-154-56-58-156-60-62-158-64-66-160-68-70-162-72-71-161-69-67-159-65-63-157-61-59-155-57-55-153-53-51-151-49-47-149-45-43-147-41-39-145-37-35-143-33-31-141-29-27-139-25-21-98(116)110-79-81-7-9-83(10-8-81)102(118)111-103-112-113-104(163-103)166(107,125)126/h7-20,75-78,80H,5-6,21-74,79H2,1-4H3,(H10-,107,108,110,111,112,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138)
InChIKeyFVRVHIQUDFBSSA-UHFFFAOYSA-N
MW2563.96 g/mol
LogP4.87
Rot. Bonds97

About 3-[2-[(1E,3Z,5E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate

3-[2-[(1E,3Z,5E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 136602961) has the molecular formula C106H155N9O47S8 and a molecular weight of 2563.96 g/mol. Its IUPAC name is 3-[2-[(1E,3Z,5E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(1E,3Z,5E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
PubChem CID136602961
Molecular FormulaC106H155N9O47S8
Molecular Weight2563.96 g/mol
Exact Mass2561.78
IUPAC Name3-[2-[(1E,3Z,5E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
SMILESCC1(C)C(/C=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)cn2)=[N+](CCCS(=O)(=O)[O-])c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
InChIInChI=1S/C106H155N9O47S8/c1-105(2)96(114(23-5-73-164(119,120)121)92-17-14-87-89(99(92)105)75-85(167(127,128)129)77-94(87)169(133,134)135)19-12-82(13-20-97-106(3,4)100-90-76-86(168(130,131)132)78-95(170(136,137)138)88(90)15-18-93(100)115(97)24-6-74-165(122,123)124)91-16-11-84(80-109-91)101(117)108-22-26-140-28-30-142-32-34-144-36-38-146-40-42-148-44-46-150-48-50-152-52-54-154-56-58-156-60-62-158-64-66-160-68-70-162-72-71-161-69-67-159-65-63-157-61-59-155-57-55-153-53-51-151-49-47-149-45-43-147-41-39-145-37-35-143-33-31-141-29-27-139-25-21-98(116)110-79-81-7-9-83(10-8-81)102(118)111-103-112-113-104(163-103)166(107,125)126/h7-20,75-78,80H,5-6,21-74,79H2,1-4H3,(H10-,107,108,110,111,112,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138)
InChIKeyFVRVHIQUDFBSSA-UHFFFAOYSA-N
XLogP4.87
TPSA742.95 Ų
H-Bond Donors9
H-Bond Acceptors47
Rotatable Bonds97
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002563.96
LogP ≤ 54.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[2-[(1E,3Z,5E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate with MolForge

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Related Compounds

3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[[6-oxo-6-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]hexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
CID 173493310
(2E)-2-[(2Z,4E)-5-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[2-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propoxy]ethylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
CID 136620487
3-[2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[(4-sulfamoylphenyl)methylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
CID 173493414
(2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[(4-sulfamoylphenyl)methylamino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
CID 71478378
(2E)-2-[(2Z,4E)-5-[1,1-dimethyl-6,8-disulfo-3-(2-sulfoethyl)benzo[e]indol-3-ium-2-yl]-3-[5-[[6-oxo-6-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]amino]hexyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(2-sulfoethyl)benzo[e]indole-6,8-disulfonic acid
CID 89286776
3-ethyl-2-[5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
CID 173493274
2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[4-[[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]carbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
CID 173493283
(2E)-2-[(2Z,4E)-5-(3-butyl-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl)-3-[5-[[4-[2-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetyl]phenyl]methylcarbamoyl]-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
CID 161297800
2-[5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-3-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
CID 73232966
6-[1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid
CID 123966053
6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(1,1-dimethyl-3-propyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid
CID 136509246
6-[(1E,3Z,5E)-1-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-(3-ethyl-1,1-dimethyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dien-3-yl]pyridine-3-carboxylic acid
CID 118585626

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1E,3Z,5E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(1E,3Z,5E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate (CID 136602961) is 3-[2-[(1E,3Z,5E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(1E,3Z,5E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(1E,3Z,5E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate is CC1(C)C(/C=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)c2ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCc3ccc(C(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)cn2)=[N+](CCCS(=O)(=O)[O-])c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.
What is the InChIKey of 3-[2-[(1E,3Z,5E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is FVRVHIQUDFBSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H155N9O47S8/c1-105(2)96(114(23-5-73-164(119,120)121)92-17-14-87-89(99(92)105)75-85(167(127,128)129)77-94(87)169(133,134)135)19-12-82(13-20-97-106(3,4)100-90-76-86(168(130,131)132)78-95(170(136,137)138)88(90)15-18-93(100)115(97)24-6-74-165(122,123)124)91-16-11-84(80-109-91)101(117)108-22-26-140-28-30-142-32-34-144-36-38-146-40-42-148-44-46-150-48-50-152-52-54-154-56-58-156-60-62-158-64-66-160-68-70-162-72-71-161-69-67-159-65-63-157-61-59-155-57-55-153-53-51-151-49-47-149-45-43-147-41-39-145-37-35-143-33-31-141-29-27-139-25-21-98(116)110-79-81-7-9-83(10-8-81)102(118)111-103-112-113-104(163-103)166(107,125)126/h7-20,75-78,80H,5-6,21-74,79H2,1-4H3,(H10-,107,108,110,111,112,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138).
What are the key properties of 3-[2-[(1E,3Z,5E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?
3-[2-[(1E,3Z,5E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 2563.96 g/mol, XLogP of 4.87, 97 rotatable bonds, 9 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1E,3Z,5E)-5-[1,1-dimethyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]-3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 136602961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).