sodium 4-[6-[2-[1-[3-[2-[2-[2-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxybenzenesulfonate

C67H95BrN4NaO16PS+2 — CID 147336062

About sodium 4-[6-[2-[1-[3-[2-[2-[2-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxybenzenesulfonate

sodium 4-[6-[2-[1-[3-[2-[2-[2-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxybenzenesulfonate (PubChem CID 147336062) has the molecular formula C67H95BrN4NaO16PS+2 and a molecular weight of 1378.44 g/mol. Its IUPAC name is sodium 4-[6-[2-[1-[3-[2-[2-[2-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: sodium 4-[6-[2-[1-[3-[2-[2-[2-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxybenzenesulfonate
• PubChem CID: 147336062
• Molecular Formula: C67H95BrN4NaO16PS+2
• Molecular Weight: 1378.44 g/mol
• Exact Mass: 1376.53
• IUPAC Name: sodium 4-[6-[2-[1-[3-[2-[2-[2-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxybenzenesulfonate
• SMILES: CCCCC[N+]1=C(C=CC2=C(Oc3ccc(S(=O)(=O)[O-])cc3)C(=CC=C3N(CCC(=O)NCCOCCOCCOCCOC(=O)C(C)(C)CC(C)(Br)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.[Na+]
• InChI: InChI=1S/C67H94BrN4O16PS.Na/c1-12-13-18-36-70-56-24-16-14-22-54(56)65(4,5)58(70)32-26-50-20-19-21-51(61(50)88-52-28-30-53(31-29-52)90(78,79)80)27-33-59-66(6,7)55-23-15-17-25-57(55)71(59)37-34-60(73)69-35-39-81-41-42-82-43-44-83-45-46-84-62(74)64(2,3)49-67(8,68)63(75)85-47-48-87-89(76,77)86-40-38-72(9,10)11;/h14-17,22-33H,12-13,18-21,34-49H2,1-11H3,(H-2,69,73,76,77,78,79,80);/q;+1/p+1
• InChIKey: DCOUSWGUBCCYQE-UHFFFAOYSA-O
• XLogP: 7.89
• TPSA: 237.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1378.44
LogP ≤ 5	7.89
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 4-[6-[2-[1-[3-[2-[2-[2-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxybenzenesulfonate?

The IUPAC name of sodium 4-[6-[2-[1-[3-[2-[2-[2-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxybenzenesulfonate (CID 147336062) is sodium 4-[6-[2-[1-[3-[2-[2-[2-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxybenzenesulfonate.

What is the SMILES notation for sodium 4-[6-[2-[1-[3-[2-[2-[2-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxybenzenesulfonate?

The canonical SMILES for sodium 4-[6-[2-[1-[3-[2-[2-[2-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxybenzenesulfonate is CCCCC[N+]1=C(C=CC2=C(Oc3ccc(S(=O)(=O)[O-])cc3)C(=CC=C3N(CCC(=O)NCCOCCOCCOCCOC(=O)C(C)(C)CC(C)(Br)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.[Na+].

What is the InChIKey of sodium 4-[6-[2-[1-[3-[2-[2-[2-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxybenzenesulfonate?

The InChIKey is DCOUSWGUBCCYQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C67H94BrN4O16PS.Na/c1-12-13-18-36-70-56-24-16-14-22-54(56)65(4,5)58(70)32-26-50-20-19-21-51(61(50)88-52-28-30-53(31-29-52)90(78,79)80)27-33-59-66(6,7)55-23-15-17-25-57(55)71(59)37-34-60(73)69-35-39-81-41-42-82-43-44-83-45-46-84-62(74)64(2,3)49-67(8,68)63(75)85-47-48-87-89(76,77)86-40-38-72(9,10)11;/h14-17,22-33H,12-13,18-21,34-49H2,1-11H3,(H-2,69,73,76,77,78,79,80);/q;+1/p+1.

What are the key properties of sodium 4-[6-[2-[1-[3-[2-[2-[2-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxybenzenesulfonate?

sodium 4-[6-[2-[1-[3-[2-[2-[2-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxybenzenesulfonate has a molecular weight of 1378.44 g/mol, XLogP of 7.89, 37 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[6-[2-[1-[3-[2-[2-[2-[2-[4-bromo-5-[2-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyethoxy]-2,2,4-trimethyl-5-oxopentanoyl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethylindol-2-ylidene]ethylidene]-2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]oxybenzenesulfonate is sourced from PubChem (CID 147336062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).