4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-[3-[2-[2-(3,3-diphosphonopropanoylamino)ethoxy]ethylamino]-3-oxopropyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

C48H67N4O15P2S3- — CID 59449899

About 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-[3-[2-[2-(3,3-diphosphonopropanoylamino)ethoxy]ethylamino]-3-oxopropyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-[3-[2-[2-(3,3-diphosphonopropanoylamino)ethoxy]ethylamino]-3-oxopropyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (PubChem CID 59449899) has the molecular formula C48H67N4O15P2S3- and a molecular weight of 1098.23 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-[3-[2-[2-(3,3-diphosphonopropanoylamino)ethoxy]ethylamino]-3-oxopropyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-[3-[2-[2-(3,3-diphosphonopropanoylamino)ethoxy]ethylamino]-3-oxopropyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• PubChem CID: 59449899
• Molecular Formula: C48H67N4O15P2S3-
• Molecular Weight: 1098.23 g/mol
• Exact Mass: 1097.32
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-[3-[2-[2-(3,3-diphosphonopropanoylamino)ethoxy]ethylamino]-3-oxopropyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C2=C(SCCC(=O)NCCOCCNC(=O)CC(P(=O)(O)O)P(=O)(O)O)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
• InChI: InChI=1S/C48H68N4O15P2S3/c1-47(2)37-16-5-7-18-39(37)51(27-9-11-32-71(61,62)63)41(47)22-20-35-14-13-15-36(21-23-42-48(3,4)38-17-6-8-19-40(38)52(42)28-10-12-33-72(64,65)66)46(35)70-31-24-43(53)49-25-29-67-30-26-50-44(54)34-45(68(55,56)57)69(58,59)60/h5-8,16-23,45H,9-15,24-34H2,1-4H3,(H7-,49,50,53,54,55,56,57,58,59,60,61,62,63,64,65,66)/p-1
• InChIKey: YEHKHNOQHIOJFT-UHFFFAOYSA-M
• XLogP: 5.76
• TPSA: 303.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1098.23
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-[3-[2-[2-(3,3-diphosphonopropanoylamino)ethoxy]ethylamino]-3-oxopropyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-[3-[2-[2-(3,3-diphosphonopropanoylamino)ethoxy]ethylamino]-3-oxopropyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (CID 59449899) is 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-[3-[2-[2-(3,3-diphosphonopropanoylamino)ethoxy]ethylamino]-3-oxopropyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-[3-[2-[2-(3,3-diphosphonopropanoylamino)ethoxy]ethylamino]-3-oxopropyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-[3-[2-[2-(3,3-diphosphonopropanoylamino)ethoxy]ethylamino]-3-oxopropyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is CC1(C)C(/C=C/C2=C(SCCC(=O)NCCOCCNC(=O)CC(P(=O)(O)O)P(=O)(O)O)/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-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-[3-[2-[2-(3,3-diphosphonopropanoylamino)ethoxy]ethylamino]-3-oxopropyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The InChIKey is YEHKHNOQHIOJFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H68N4O15P2S3/c1-47(2)37-16-5-7-18-39(37)51(27-9-11-32-71(61,62)63)41(47)22-20-35-14-13-15-36(21-23-42-48(3,4)38-17-6-8-19-40(38)52(42)28-10-12-33-72(64,65)66)46(35)70-31-24-43(53)49-25-29-67-30-26-50-44(54)34-45(68(55,56)57)69(58,59)60/h5-8,16-23,45H,9-15,24-34H2,1-4H3,(H7-,49,50,53,54,55,56,57,58,59,60,61,62,63,64,65,66)/p-1.

What are the key properties of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-[3-[2-[2-(3,3-diphosphonopropanoylamino)ethoxy]ethylamino]-3-oxopropyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-[3-[2-[2-(3,3-diphosphonopropanoylamino)ethoxy]ethylamino]-3-oxopropyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate has a molecular weight of 1098.23 g/mol, XLogP of 5.76, 27 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-[3-[2-[2-(3,3-diphosphonopropanoylamino)ethoxy]ethylamino]-3-oxopropyl]sulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 59449899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).