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-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

C77H93N4O14P2S3- — CID 59449897

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-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

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-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (PubChem CID 59449897) has the molecular formula C77H93N4O14P2S3- and a molecular weight of 1456.75 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-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

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-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• PubChem CID: 59449897
• Molecular Formula: C77H93N4O14P2S3-
• Molecular Weight: 1456.75 g/mol
• Exact Mass: 1455.53
• 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-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• 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-M
• XLogP: 15.81
• TPSA: 249.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.75
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

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-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (CID 59449897) 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-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

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-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

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-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate 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-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The InChIKey is XSAQNKLGCZWVNU-UHFFFAOYSA-M. 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-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

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-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate has a molecular weight of 1456.75 g/mol, XLogP of 15.81, 39 rotatable bonds, 2 hydrogen bond donors, and 16 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-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 59449897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).