3-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(2-fluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindol-5-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid

C74H83FN5O8S2+ — CID 89409663

IUPAC3-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(2-fluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindol-5-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
SMILESCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCC(=O)NCCC(=O)N4Cc5ccccc5C#Cc5ccccc54)c4ccc5cc(C)ccc5c4C3(C)C)=C2c2ccccc2F)C(C)(C)c2cc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)ccc21
InChIInChI=1S/C74H82FN5O8S2/c1-7-43-78-65-38-35-59(77(44-18-47-89(83,84)85)45-19-48-90(86,87)88)50-62(65)73(3,4)67(78)39-33-55-23-17-24-56(71(55)61-25-13-14-26-63(61)75)34-40-68-74(5,6)72-60-36-29-52(2)49-57(60)32-37-66(72)79(68)46-16-8-9-28-69(81)76-42-41-70(82)80-51-58-22-11-10-20-53(58)30-31-54-21-12-15-27-64(54)80/h10-15,20-22,25-27,29,32-40,49-50H,7-9,16-19,23-24,28,41-48,51H2,1-6H3,(H2-,76,81,83,84,85,86,87,88)/p+1
InChIKeyUFHRXASUVCSSCV-UHFFFAOYSA-O
MW1253.64 g/mol
LogP14.25
Rot. Bonds24

About 3-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(2-fluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindol-5-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid

3-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(2-fluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindol-5-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid (PubChem CID 89409663) has the molecular formula C74H83FN5O8S2+ and a molecular weight of 1253.64 g/mol. Its IUPAC name is 3-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(2-fluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindol-5-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(2-fluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindol-5-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
PubChem CID89409663
Molecular FormulaC74H83FN5O8S2+
Molecular Weight1253.64 g/mol
Exact Mass1252.57
IUPAC Name3-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(2-fluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindol-5-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
SMILESCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCC(=O)NCCC(=O)N4Cc5ccccc5C#Cc5ccccc54)c4ccc5cc(C)ccc5c4C3(C)C)=C2c2ccccc2F)C(C)(C)c2cc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)ccc21
InChIInChI=1S/C74H82FN5O8S2/c1-7-43-78-65-38-35-59(77(44-18-47-89(83,84)85)45-19-48-90(86,87)88)50-62(65)73(3,4)67(78)39-33-55-23-17-24-56(71(55)61-25-13-14-26-63(61)75)34-40-68-74(5,6)72-60-36-29-52(2)49-57(60)32-37-66(72)79(68)46-16-8-9-28-69(81)76-42-41-70(82)80-51-58-22-11-10-20-53(58)30-31-54-21-12-15-27-64(54)80/h10-15,20-22,25-27,29,32-40,49-50H,7-9,16-19,23-24,28,41-48,51H2,1-6H3,(H2-,76,81,83,84,85,86,87,88)/p+1
InChIKeyUFHRXASUVCSSCV-UHFFFAOYSA-O
XLogP14.25
TPSA167.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001253.64
LogP ≤ 514.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(2-fluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindol-5-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(2-fluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindol-5-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(2-fluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindol-5-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid (CID 89409663) is 3-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(2-fluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindol-5-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(2-fluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindol-5-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(2-fluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindol-5-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid is CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCC(=O)NCCC(=O)N4Cc5ccccc5C#Cc5ccccc54)c4ccc5cc(C)ccc5c4C3(C)C)=C2c2ccccc2F)C(C)(C)c2cc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)ccc21.
What is the InChIKey of 3-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(2-fluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindol-5-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid?
The InChIKey is UFHRXASUVCSSCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C74H82FN5O8S2/c1-7-43-78-65-38-35-59(77(44-18-47-89(83,84)85)45-19-48-90(86,87)88)50-62(65)73(3,4)67(78)39-33-55-23-17-24-56(71(55)61-25-13-14-26-63(61)75)34-40-68-74(5,6)72-60-36-29-52(2)49-57(60)32-37-66(72)79(68)46-16-8-9-28-69(81)76-42-41-70(82)80-51-58-22-11-10-20-53(58)30-31-54-21-12-15-27-64(54)80/h10-15,20-22,25-27,29,32-40,49-50H,7-9,16-19,23-24,28,41-48,51H2,1-6H3,(H2-,76,81,83,84,85,86,87,88)/p+1.
What are the key properties of 3-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(2-fluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindol-5-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid?
3-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(2-fluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindol-5-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid has a molecular weight of 1253.64 g/mol, XLogP of 14.25, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1,7-trimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-(2-fluorophenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindol-5-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 89409663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).