2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid

C71H77FN5O20S6+ — CID 89410461

IUPAC2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
SMILESCC1(C)C(/C=C/C2=C(c3ccccc3F)/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C2)=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
InChIInChI=1S/C71H76FN5O20S6/c1-70(2)58-43-53(74(33-11-37-98(80,81)82)34-12-38-99(83,84)85)25-27-61(58)75(35-13-39-100(86,87)88)64(70)29-23-49-41-52(69(79)73-32-31-66(78)77-46-51-17-6-5-15-47(51)21-22-48-16-7-10-20-60(48)77)42-50(67(49)56-18-8-9-19-59(56)72)24-30-65-71(3,4)68-57-44-54(102(92,93)94)45-63(103(95,96)97)55(57)26-28-62(68)76(65)36-14-40-101(89,90)91/h5-10,15-20,23-30,43-45,52H,11-14,31-42,46H2,1-4H3,(H6-,73,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97)/p+1
InChIKeyRXILCVNJFACAOO-UHFFFAOYSA-O
MW1531.81 g/mol
LogP9.25
Rot. Bonds27

About 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid

2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid (PubChem CID 89410461) has the molecular formula C71H77FN5O20S6+ and a molecular weight of 1531.81 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid.

Molecular Properties

Compound Name2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
PubChem CID89410461
Molecular FormulaC71H77FN5O20S6+
Molecular Weight1531.81 g/mol
Exact Mass1530.35
IUPAC Name2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
SMILESCC1(C)C(/C=C/C2=C(c3ccccc3F)/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C2)=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
InChIInChI=1S/C71H76FN5O20S6/c1-70(2)58-43-53(74(33-11-37-98(80,81)82)34-12-38-99(83,84)85)25-27-61(58)75(35-13-39-100(86,87)88)64(70)29-23-49-41-52(69(79)73-32-31-66(78)77-46-51-17-6-5-15-47(51)21-22-48-16-7-10-20-60(48)77)42-50(67(49)56-18-8-9-19-59(56)72)24-30-65-71(3,4)68-57-44-54(102(92,93)94)45-63(103(95,96)97)55(57)26-28-62(68)76(65)36-14-40-101(89,90)91/h5-10,15-20,23-30,43-45,52H,11-14,31-42,46H2,1-4H3,(H6-,73,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97)/p+1
InChIKeyRXILCVNJFACAOO-UHFFFAOYSA-O
XLogP9.25
TPSA385.12 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001531.81
LogP ≤ 59.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid?
The IUPAC name of 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid (CID 89410461) is 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid.
What is the SMILES notation for 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid?
The canonical SMILES for 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid is CC1(C)C(/C=C/C2=C(c3ccccc3F)/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C2)=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.
What is the InChIKey of 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid?
The InChIKey is RXILCVNJFACAOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C71H76FN5O20S6/c1-70(2)58-43-53(74(33-11-37-98(80,81)82)34-12-38-99(83,84)85)25-27-61(58)75(35-13-39-100(86,87)88)64(70)29-23-49-41-52(69(79)73-32-31-66(78)77-46-51-17-6-5-15-47(51)21-22-48-16-7-10-20-60(48)77)42-50(67(49)56-18-8-9-19-59(56)72)24-30-65-71(3,4)68-57-44-54(102(92,93)94)45-63(103(95,96)97)55(57)26-28-62(68)76(65)36-14-40-101(89,90)91/h5-10,15-20,23-30,43-45,52H,11-14,31-42,46H2,1-4H3,(H6-,73,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97)/p+1.
What are the key properties of 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid?
2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid has a molecular weight of 1531.81 g/mol, XLogP of 9.25, 27 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(3E)-5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid is sourced from PubChem (CID 89410461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).