4-[2-[2-[3-[2-[1,1-dimethyl-3-(4-methylsulfonylbutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-[12-ethyl-17-(1-hexoxyethyl)-8,13,18,22-tetramethyl-6-oxo-2,27-diaza-25,26-diazonianonacyclo[12.11.1.11,16.02,9.03,7.04,24.011,26.021,25.019,27]heptacosa-3(7),4(24),8,10,12,14(26),15,17,19,21(25)-decaen-23-yl]propanoylamino]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid

C93H104N7O8S3+3 — CID 159585872

About 4-[2-[2-[3-[2-[1,1-dimethyl-3-(4-methylsulfonylbutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-[12-ethyl-17-(1-hexoxyethyl)-8,13,18,22-tetramethyl-6-oxo-2,27-diaza-25,26-diazonianonacyclo[12.11.1.11,16.02,9.03,7.04,24.011,26.021,25.019,27]heptacosa-3(7),4(24),8,10,12,14(26),15,17,19,21(25)-decaen-23-yl]propanoylamino]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid

4-[2-[2-[3-[2-[1,1-dimethyl-3-(4-methylsulfonylbutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-[12-ethyl-17-(1-hexoxyethyl)-8,13,18,22-tetramethyl-6-oxo-2,27-diaza-25,26-diazonianonacyclo[12.11.1.11,16.02,9.03,7.04,24.011,26.021,25.019,27]heptacosa-3(7),4(24),8,10,12,14(26),15,17,19,21(25)-decaen-23-yl]propanoylamino]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 159585872) has the molecular formula C93H104N7O8S3+3 and a molecular weight of 1544.10 g/mol. Its IUPAC name is 4-[2-[2-[3-[2-[1,1-dimethyl-3-(4-methylsulfonylbutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-[12-ethyl-17-(1-hexoxyethyl)-8,13,18,22-tetramethyl-6-oxo-2,27-diaza-25,26-diazonianonacyclo[12.11.1.11,16.02,9.03,7.04,24.011,26.021,25.019,27]heptacosa-3(7),4(24),8,10,12,14(26),15,17,19,21(25)-decaen-23-yl]propanoylamino]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[3-[2-[1,1-dimethyl-3-(4-methylsulfonylbutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-[12-ethyl-17-(1-hexoxyethyl)-8,13,18,22-tetramethyl-6-oxo-2,27-diaza-25,26-diazonianonacyclo[12.11.1.11,16.02,9.03,7.04,24.011,26.021,25.019,27]heptacosa-3(7),4(24),8,10,12,14(26),15,17,19,21(25)-decaen-23-yl]propanoylamino]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid
• PubChem CID: 159585872
• Molecular Formula: C93H104N7O8S3+3
• Molecular Weight: 1544.10 g/mol
• Exact Mass: 1542.71
• IUPAC Name: 4-[2-[2-[3-[2-[1,1-dimethyl-3-(4-methylsulfonylbutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-[12-ethyl-17-(1-hexoxyethyl)-8,13,18,22-tetramethyl-6-oxo-2,27-diaza-25,26-diazonianonacyclo[12.11.1.11,16.02,9.03,7.04,24.011,26.021,25.019,27]heptacosa-3(7),4(24),8,10,12,14(26),15,17,19,21(25)-decaen-23-yl]propanoylamino]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid
• SMILES: CCCCCCOC(C)c1c(C)c2n3c1=CC1=[N+]4C(=Cc5c(C)c6c7n5C34[N+]3=C(C=2)C(C)C(CCC(=O)Nc2ccc(SC4=C(C=CC5=[N+](CCCCS(=O)(=O)O)c8ccc9ccccc9c8C5(C)C)CCCC4=CC=C4N(CCCCS(C)(=O)=O)c5ccc8ccccc8c5C4(C)C)cc2)C3=C7CC6=O)C(CC)=C1C
• InChI: InChI=1S/C93H102N7O8S3/c1-13-15-16-23-49-108-60(7)84-58(5)76-53-75-57(4)68(88-71-52-80(101)85-59(6)77-54-78-67(14-2)56(3)74-55-79(84)98(76)93(97(74)78,99(75)88)100(77)89(71)85)41-46-83(102)94-65-37-39-66(40-38-65)109-90-63(35-44-81-91(8,9)86-69-31-19-17-27-61(69)33-42-72(86)95(81)47-21-24-50-110(12,103)104)29-26-30-64(90)36-45-82-92(10,11)87-70-32-20-18-28-62(70)34-43-73(87)96(82)48-22-25-51-111(105,106)107/h17-20,27-28,31-40,42-45,53-55,57,60,68H,13-16,21-26,29-30,41,46-52H2,1-12H3/q+1/p+2
• InChIKey: LBFBBFWCYRQLIU-UHFFFAOYSA-P
• XLogP: 17.84
• TPSA: 166.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1544.10
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-[2-[1,1-dimethyl-3-(4-methylsulfonylbutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-[12-ethyl-17-(1-hexoxyethyl)-8,13,18,22-tetramethyl-6-oxo-2,27-diaza-25,26-diazonianonacyclo[12.11.1.11,16.02,9.03,7.04,24.011,26.021,25.019,27]heptacosa-3(7),4(24),8,10,12,14(26),15,17,19,21(25)-decaen-23-yl]propanoylamino]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[2-[3-[2-[1,1-dimethyl-3-(4-methylsulfonylbutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-[12-ethyl-17-(1-hexoxyethyl)-8,13,18,22-tetramethyl-6-oxo-2,27-diaza-25,26-diazonianonacyclo[12.11.1.11,16.02,9.03,7.04,24.011,26.021,25.019,27]heptacosa-3(7),4(24),8,10,12,14(26),15,17,19,21(25)-decaen-23-yl]propanoylamino]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid (CID 159585872) is 4-[2-[2-[3-[2-[1,1-dimethyl-3-(4-methylsulfonylbutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-[12-ethyl-17-(1-hexoxyethyl)-8,13,18,22-tetramethyl-6-oxo-2,27-diaza-25,26-diazonianonacyclo[12.11.1.11,16.02,9.03,7.04,24.011,26.021,25.019,27]heptacosa-3(7),4(24),8,10,12,14(26),15,17,19,21(25)-decaen-23-yl]propanoylamino]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[2-[3-[2-[1,1-dimethyl-3-(4-methylsulfonylbutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-[12-ethyl-17-(1-hexoxyethyl)-8,13,18,22-tetramethyl-6-oxo-2,27-diaza-25,26-diazonianonacyclo[12.11.1.11,16.02,9.03,7.04,24.011,26.021,25.019,27]heptacosa-3(7),4(24),8,10,12,14(26),15,17,19,21(25)-decaen-23-yl]propanoylamino]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[2-[3-[2-[1,1-dimethyl-3-(4-methylsulfonylbutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-[12-ethyl-17-(1-hexoxyethyl)-8,13,18,22-tetramethyl-6-oxo-2,27-diaza-25,26-diazonianonacyclo[12.11.1.11,16.02,9.03,7.04,24.011,26.021,25.019,27]heptacosa-3(7),4(24),8,10,12,14(26),15,17,19,21(25)-decaen-23-yl]propanoylamino]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid is CCCCCCOC(C)c1c(C)c2n3c1=CC1=[N+]4C(=Cc5c(C)c6c7n5C34[N+]3=C(C=2)C(C)C(CCC(=O)Nc2ccc(SC4=C(C=CC5=[N+](CCCCS(=O)(=O)O)c8ccc9ccccc9c8C5(C)C)CCCC4=CC=C4N(CCCCS(C)(=O)=O)c5ccc8ccccc8c5C4(C)C)cc2)C3=C7CC6=O)C(CC)=C1C.

What is the InChIKey of 4-[2-[2-[3-[2-[1,1-dimethyl-3-(4-methylsulfonylbutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-[12-ethyl-17-(1-hexoxyethyl)-8,13,18,22-tetramethyl-6-oxo-2,27-diaza-25,26-diazonianonacyclo[12.11.1.11,16.02,9.03,7.04,24.011,26.021,25.019,27]heptacosa-3(7),4(24),8,10,12,14(26),15,17,19,21(25)-decaen-23-yl]propanoylamino]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid?

The InChIKey is LBFBBFWCYRQLIU-UHFFFAOYSA-P. The full InChI is InChI=1S/C93H102N7O8S3/c1-13-15-16-23-49-108-60(7)84-58(5)76-53-75-57(4)68(88-71-52-80(101)85-59(6)77-54-78-67(14-2)56(3)74-55-79(84)98(76)93(97(74)78,99(75)88)100(77)89(71)85)41-46-83(102)94-65-37-39-66(40-38-65)109-90-63(35-44-81-91(8,9)86-69-31-19-17-27-61(69)33-42-72(86)95(81)47-21-24-50-110(12,103)104)29-26-30-64(90)36-45-82-92(10,11)87-70-32-20-18-28-62(70)34-43-73(87)96(82)48-22-25-51-111(105,106)107/h17-20,27-28,31-40,42-45,53-55,57,60,68H,13-16,21-26,29-30,41,46-52H2,1-12H3/q+1/p+2.

What are the key properties of 4-[2-[2-[3-[2-[1,1-dimethyl-3-(4-methylsulfonylbutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-[12-ethyl-17-(1-hexoxyethyl)-8,13,18,22-tetramethyl-6-oxo-2,27-diaza-25,26-diazonianonacyclo[12.11.1.11,16.02,9.03,7.04,24.011,26.021,25.019,27]heptacosa-3(7),4(24),8,10,12,14(26),15,17,19,21(25)-decaen-23-yl]propanoylamino]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid?

4-[2-[2-[3-[2-[1,1-dimethyl-3-(4-methylsulfonylbutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-[12-ethyl-17-(1-hexoxyethyl)-8,13,18,22-tetramethyl-6-oxo-2,27-diaza-25,26-diazonianonacyclo[12.11.1.11,16.02,9.03,7.04,24.011,26.021,25.019,27]heptacosa-3(7),4(24),8,10,12,14(26),15,17,19,21(25)-decaen-23-yl]propanoylamino]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 1544.10 g/mol, XLogP of 17.84, 27 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[3-[2-[1,1-dimethyl-3-(4-methylsulfonylbutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-[12-ethyl-17-(1-hexoxyethyl)-8,13,18,22-tetramethyl-6-oxo-2,27-diaza-25,26-diazonianonacyclo[12.11.1.11,16.02,9.03,7.04,24.011,26.021,25.019,27]heptacosa-3(7),4(24),8,10,12,14(26),15,17,19,21(25)-decaen-23-yl]propanoylamino]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 159585872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).