4-[(2Z)-2-[2-[2-[4-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylcarbamoyl]phenyl]-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-yl]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

C88H99N4O15P2S2+ — CID 59449909

About 4-[(2Z)-2-[2-[2-[4-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylcarbamoyl]phenyl]-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-yl]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

4-[(2Z)-2-[2-[2-[4-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylcarbamoyl]phenyl]-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-yl]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (PubChem CID 59449909) has the molecular formula C88H99N4O15P2S2+ and a molecular weight of 1578.85 g/mol. Its IUPAC name is 4-[(2Z)-2-[2-[2-[4-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylcarbamoyl]phenyl]-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-yl]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2Z)-2-[2-[2-[4-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylcarbamoyl]phenyl]-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-yl]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
• PubChem CID: 59449909
• Molecular Formula: C88H99N4O15P2S2+
• Molecular Weight: 1578.85 g/mol
• Exact Mass: 1577.60
• IUPAC Name: 4-[(2Z)-2-[2-[2-[4-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylcarbamoyl]phenyl]-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-yl]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
• SMILES: CC1(C)C(/C=C/C2=C(c3ccc(C(=O)NCCOCCNC(=O)CC(P(=O)(OCc4ccccc4)OCc4ccccc4)P(=O)(OCc4ccccc4)OCc4ccccc4)cc3)C(C/C=C3\N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc3ccccc3c21
• InChI: InChI=1S/C88H98N4O15P2S2/c1-87(2)79(91(54-21-23-58-110(97,98)99)77-48-44-69-34-17-19-38-75(69)84(77)87)50-46-71-36-25-37-72(47-51-80-88(3,4)85-76-39-20-18-35-70(76)45-49-78(85)92(80)55-22-24-59-111(100,101)102)83(71)73-40-42-74(43-41-73)86(94)90-53-57-103-56-52-89-81(93)60-82(108(95,104-61-65-26-9-5-10-27-65)105-62-66-28-11-6-12-29-66)109(96,106-63-67-30-13-7-14-31-67)107-64-68-32-15-8-16-33-68/h5-20,26-35,38-46,48-51,72,82H,21-25,36-37,47,52-64H2,1-4H3,(H3-,89,90,93,94,97,98,99,100,101,102)/p+1/b50-46+,80-51-
• InChIKey: DRZCSUDWCLGJMH-PJOPKKDCSA-O
• XLogP: 18.42
• TPSA: 253.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1578.85
LogP ≤ 5	18.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-[(2Z)-2-[2-[2-[4-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylcarbamoyl]phenyl]-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-yl]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2Z)-2-[2-[2-[4-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylcarbamoyl]phenyl]-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-yl]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (CID 59449909) is 4-[(2Z)-2-[2-[2-[4-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylcarbamoyl]phenyl]-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-yl]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2Z)-2-[2-[2-[4-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylcarbamoyl]phenyl]-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-yl]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2Z)-2-[2-[2-[4-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylcarbamoyl]phenyl]-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-yl]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is CC1(C)C(/C=C/C2=C(c3ccc(C(=O)NCCOCCNC(=O)CC(P(=O)(OCc4ccccc4)OCc4ccccc4)P(=O)(OCc4ccccc4)OCc4ccccc4)cc3)C(C/C=C3\N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc3ccccc3c21.

What is the InChIKey of 4-[(2Z)-2-[2-[2-[4-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylcarbamoyl]phenyl]-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-yl]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The InChIKey is DRZCSUDWCLGJMH-PJOPKKDCSA-O. The full InChI is InChI=1S/C88H98N4O15P2S2/c1-87(2)79(91(54-21-23-58-110(97,98)99)77-48-44-69-34-17-19-38-75(69)84(77)87)50-46-71-36-25-37-72(47-51-80-88(3,4)85-76-39-20-18-35-70(76)45-49-78(85)92(80)55-22-24-59-111(100,101)102)83(71)73-40-42-74(43-41-73)86(94)90-53-57-103-56-52-89-81(93)60-82(108(95,104-61-65-26-9-5-10-27-65)105-62-66-28-11-6-12-29-66)109(96,106-63-67-30-13-7-14-31-67)107-64-68-32-15-8-16-33-68/h5-20,26-35,38-46,48-51,72,82H,21-25,36-37,47,52-64H2,1-4H3,(H3-,89,90,93,94,97,98,99,100,101,102)/p+1/b50-46+,80-51-.

What are the key properties of 4-[(2Z)-2-[2-[2-[4-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylcarbamoyl]phenyl]-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-yl]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

4-[(2Z)-2-[2-[2-[4-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylcarbamoyl]phenyl]-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-yl]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid has a molecular weight of 1578.85 g/mol, XLogP of 18.42, 38 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[2-[2-[4-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylcarbamoyl]phenyl]-3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-yl]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59449909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).