4-[(2E)-2-[(2E)-2-[2-[3-[5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]pentylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C77H95N4O14P2S3+ — CID 59449898

About 4-[(2E)-2-[(2E)-2-[2-[3-[5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]pentylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[(2E)-2-[(2E)-2-[2-[3-[5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]pentylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 59449898) has the molecular formula C77H95N4O14P2S3+ and a molecular weight of 1458.77 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[2-[3-[5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]pentylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[2-[3-[5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]pentylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 59449898
• Molecular Formula: C77H95N4O14P2S3+
• Molecular Weight: 1458.77 g/mol
• Exact Mass: 1457.55
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[2-[3-[5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]pentylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: CC1(C)C(/C=C/C2=C(SCCC(=O)NCCCCCNC(=O)CC(P(=O)(OCc3ccccc3)OCc3ccccc3)P(=O)(OCc3ccccc3)OCc3ccccc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C77H94N4O14P2S3/c1-76(2)66-39-18-20-41-68(66)80(50-24-26-53-99(86,87)88)70(76)45-43-64-37-28-38-65(44-46-71-77(3,4)67-40-19-21-42-69(67)81(71)51-25-27-54-100(89,90)91)75(64)98-52-47-72(82)78-48-22-9-23-49-79-73(83)55-74(96(84,92-56-60-29-10-5-11-30-60)93-57-61-31-12-6-13-32-61)97(85,94-58-62-33-14-7-15-34-62)95-59-63-35-16-8-17-36-63/h5-8,10-21,29-36,39-46,74H,9,22-28,37-38,47-59H2,1-4H3,(H3-,78,79,82,83,86,87,88,89,90,91)/p+1
• InChIKey: XSAQNKLGCZWVNU-UHFFFAOYSA-O
• XLogP: 16.50
• TPSA: 244.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.77
LogP ≤ 5	16.50
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-[(2E)-2-[(2E)-2-[2-[3-[5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]pentylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[2-[3-[5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]pentylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 59449898) is 4-[(2E)-2-[(2E)-2-[2-[3-[5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]pentylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[2-[3-[5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]pentylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[2-[3-[5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]pentylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CC1(C)C(/C=C/C2=C(SCCC(=O)NCCCCCNC(=O)CC(P(=O)(OCc3ccccc3)OCc3ccccc3)P(=O)(OCc3ccccc3)OCc3ccccc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[2-[3-[5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]pentylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is XSAQNKLGCZWVNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C77H94N4O14P2S3/c1-76(2)66-39-18-20-41-68(66)80(50-24-26-53-99(86,87)88)70(76)45-43-64-37-28-38-65(44-46-71-77(3,4)67-40-19-21-42-69(67)81(71)51-25-27-54-100(89,90)91)75(64)98-52-47-72(82)78-48-22-9-23-49-79-73(83)55-74(96(84,92-56-60-29-10-5-11-30-60)93-57-61-31-12-6-13-32-61)97(85,94-58-62-33-14-7-15-34-62)95-59-63-35-16-8-17-36-63/h5-8,10-21,29-36,39-46,74H,9,22-28,37-38,47-59H2,1-4H3,(H3-,78,79,82,83,86,87,88,89,90,91)/p+1.

What are the key properties of 4-[(2E)-2-[(2E)-2-[2-[3-[5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]pentylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

4-[(2E)-2-[(2E)-2-[2-[3-[5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]pentylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 1458.77 g/mol, XLogP of 16.50, 39 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[2-[3-[5-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]pentylamino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59449898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).