3-[2-[(1E,3E,5E)-5-[1-[5-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate

C51H72N6O15S4 — CID 172937012

About 3-[2-[(1E,3E,5E)-5-[1-[5-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate

3-[2-[(1E,3E,5E)-5-[1-[5-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 172937012) has the molecular formula C51H72N6O15S4 and a molecular weight of 1137.43 g/mol. Its IUPAC name is 3-[2-[(1E,3E,5E)-5-[1-[5-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(1E,3E,5E)-5-[1-[5-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 172937012
• Molecular Formula: C51H72N6O15S4
• Molecular Weight: 1137.43 g/mol
• Exact Mass: 1136.39
• IUPAC Name: 3-[2-[(1E,3E,5E)-5-[1-[5-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCCCC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C51H72N6O15S4/c1-50(2)38-33-36(75(64,65)66)18-20-41(38)56(44(50)14-6-5-7-15-45-51(3,4)39-34-37(76(67,68)69)19-21-42(39)57(45)25-12-32-74(61,62)63)24-11-10-17-47(59)53-23-27-71-29-31-72-30-28-70-26-22-52-46(58)16-9-8-13-43-48-40(35-73-43)54-49(60)55-48/h5-7,14-15,18-21,33-34,40,43,48H,8-13,16-17,22-32,35H2,1-4H3,(H6-,52,53,54,55,58,59,60,61,62,63,64,65,66,67,68,69)/t40-,43-,48-/m0/s1
• InChIKey: FHRGIHYAKBLXKY-IBDLDUJCSA-N
• XLogP: 4.46
• TPSA: 299.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.43
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 3-[2-[(1E,3E,5E)-5-[1-[5-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(1E,3E,5E)-5-[1-[5-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate (CID 172937012) is 3-[2-[(1E,3E,5E)-5-[1-[5-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(1E,3E,5E)-5-[1-[5-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(1E,3E,5E)-5-[1-[5-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate is CC1(C)C(/C=C/C=C/C=C2/N(CCCCC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 3-[2-[(1E,3E,5E)-5-[1-[5-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is FHRGIHYAKBLXKY-IBDLDUJCSA-N. The full InChI is InChI=1S/C51H72N6O15S4/c1-50(2)38-33-36(75(64,65)66)18-20-41(38)56(44(50)14-6-5-7-15-45-51(3,4)39-34-37(76(67,68)69)19-21-42(39)57(45)25-12-32-74(61,62)63)24-11-10-17-47(59)53-23-27-71-29-31-72-30-28-70-26-22-52-46(58)16-9-8-13-43-48-40(35-73-43)54-49(60)55-48/h5-7,14-15,18-21,33-34,40,43,48H,8-13,16-17,22-32,35H2,1-4H3,(H6-,52,53,54,55,58,59,60,61,62,63,64,65,66,67,68,69)/t40-,43-,48-/m0/s1.

What are the key properties of 3-[2-[(1E,3E,5E)-5-[1-[5-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

3-[2-[(1E,3E,5E)-5-[1-[5-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 1137.43 g/mol, XLogP of 4.46, 31 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1E,3E,5E)-5-[1-[5-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 172937012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).