4-[2-[(2E)-2-[2-[3-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-3-[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

C76H93N4O15P2S3+ — CID 137032251

About 4-[2-[(2E)-2-[2-[3-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-3-[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-[2-[(2E)-2-[2-[3-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-3-[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 137032251) has the molecular formula C76H93N4O15P2S3+ and a molecular weight of 1460.74 g/mol. Its IUPAC name is 4-[2-[(2E)-2-[2-[3-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-3-[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-[2-[(2E)-2-[2-[3-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-3-[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: 137032251
• Molecular Formula: C76H93N4O15P2S3+
• Molecular Weight: 1460.74 g/mol
• Exact Mass: 1459.53
• IUPAC Name: 4-[2-[(2E)-2-[2-[3-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-3-[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\CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2SCCC(=O)NCCOCCNC(=O)CC(P(=O)(OCc2ccccc2)OCc2ccccc2)P(=O)(OCc2ccccc2)OCc2ccccc2)N(CCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C76H92N4O15P2S3/c1-75(2)65-36-17-19-38-67(65)79(47-21-23-52-99(85,86)87)69(75)42-40-63-34-25-35-64(41-43-70-76(3,4)66-37-18-20-39-68(66)80(70)48-22-24-53-100(88,89)90)74(63)98-51-44-71(81)77-45-49-91-50-46-78-72(82)54-73(96(83,92-55-59-26-9-5-10-27-59)93-56-60-28-11-6-12-29-60)97(84,94-57-61-30-13-7-14-31-61)95-58-62-32-15-8-16-33-62/h5-20,26-33,36-43,73H,21-25,34-35,44-58H2,1-4H3,(H3-,77,78,81,82,85,86,87,88,89,90)/p+1
• InChIKey: WRKLIGUZLOTRKN-UHFFFAOYSA-O
• XLogP: 15.34
• TPSA: 253.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.74
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[2-[(2E)-2-[2-[3-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-3-[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-[2-[(2E)-2-[2-[3-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-3-[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 137032251) is 4-[2-[(2E)-2-[2-[3-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-3-[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-[2-[(2E)-2-[2-[3-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-3-[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-[2-[(2E)-2-[2-[3-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-3-[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\CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2SCCC(=O)NCCOCCNC(=O)CC(P(=O)(OCc2ccccc2)OCc2ccccc2)P(=O)(OCc2ccccc2)OCc2ccccc2)N(CCCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of 4-[2-[(2E)-2-[2-[3-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-3-[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 WRKLIGUZLOTRKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C76H92N4O15P2S3/c1-75(2)65-36-17-19-38-67(65)79(47-21-23-52-99(85,86)87)69(75)42-40-63-34-25-35-64(41-43-70-76(3,4)66-37-18-20-39-68(66)80(70)48-22-24-53-100(88,89)90)74(63)98-51-44-71(81)77-45-49-91-50-46-78-72(82)54-73(96(83,92-55-59-26-9-5-10-27-59)93-56-60-28-11-6-12-29-60)97(84,94-57-61-30-13-7-14-31-61)95-58-62-32-15-8-16-33-62/h5-20,26-33,36-43,73H,21-25,34-35,44-58H2,1-4H3,(H3-,77,78,81,82,85,86,87,88,89,90)/p+1.

What are the key properties of 4-[2-[(2E)-2-[2-[3-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-3-[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-[2-[(2E)-2-[2-[3-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-3-[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 1460.74 g/mol, XLogP of 15.34, 39 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2E)-2-[2-[3-[2-[2-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-3-[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 137032251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).