1-[3-(2-ethylhexylsulfanyl)propyl]-3-[5-[3-[6-[3-(2-ethylhexylsulfanyl)propylcarbamoylamino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]urea

C56H89N6O4S2+ — CID 174089521

About 1-[3-(2-ethylhexylsulfanyl)propyl]-3-[5-[3-[6-[3-(2-ethylhexylsulfanyl)propylcarbamoylamino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]urea

1-[3-(2-ethylhexylsulfanyl)propyl]-3-[5-[3-[6-[3-(2-ethylhexylsulfanyl)propylcarbamoylamino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]urea (PubChem CID 174089521) has the molecular formula C56H89N6O4S2+ and a molecular weight of 974.50 g/mol. Its IUPAC name is 1-[3-(2-ethylhexylsulfanyl)propyl]-3-[5-[3-[6-[3-(2-ethylhexylsulfanyl)propylcarbamoylamino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(2-ethylhexylsulfanyl)propyl]-3-[5-[3-[6-[3-(2-ethylhexylsulfanyl)propylcarbamoylamino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]urea
• PubChem CID: 174089521
• Molecular Formula: C56H89N6O4S2+
• Molecular Weight: 974.50 g/mol
• Exact Mass: 973.64
• IUPAC Name: 1-[3-(2-ethylhexylsulfanyl)propyl]-3-[5-[3-[6-[3-(2-ethylhexylsulfanyl)propylcarbamoylamino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]urea
• SMILES: CCCCC(CC)CSCCCNC(=O)Nc1cc2c(cc1C1=C(O)C(=c3cc4c(cc3NC(=O)NCCCSCC(CC)CCCC)=[N+](C(C)C)C(C)C4(C)C)C1=O)C(C)(C)C(C)N2C(C)C
• InChI: InChI=1S/C56H88N6O4S2/c1-15-19-23-39(17-3)33-67-27-21-25-57-53(65)59-45-31-47-43(55(11,12)37(9)61(47)35(5)6)29-41(45)49-51(63)50(52(49)64)42-30-44-48(62(36(7)8)38(10)56(44,13)14)32-46(42)60-54(66)58-26-22-28-68-34-40(18-4)24-20-16-2/h29-32,35-40H,15-28,33-34H2,1-14H3,(H4,57,58,59,60,63,64,65,66)/p+1
• InChIKey: XIPYJJWOOJWYJM-UHFFFAOYSA-O
• XLogP: 11.79
• TPSA: 125.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.50
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethylhexylsulfanyl)propyl]-3-[5-[3-[6-[3-(2-ethylhexylsulfanyl)propylcarbamoylamino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]urea?

The IUPAC name of 1-[3-(2-ethylhexylsulfanyl)propyl]-3-[5-[3-[6-[3-(2-ethylhexylsulfanyl)propylcarbamoylamino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]urea (CID 174089521) is 1-[3-(2-ethylhexylsulfanyl)propyl]-3-[5-[3-[6-[3-(2-ethylhexylsulfanyl)propylcarbamoylamino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]urea.

What is the SMILES notation for 1-[3-(2-ethylhexylsulfanyl)propyl]-3-[5-[3-[6-[3-(2-ethylhexylsulfanyl)propylcarbamoylamino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]urea?

The canonical SMILES for 1-[3-(2-ethylhexylsulfanyl)propyl]-3-[5-[3-[6-[3-(2-ethylhexylsulfanyl)propylcarbamoylamino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]urea is CCCCC(CC)CSCCCNC(=O)Nc1cc2c(cc1C1=C(O)C(=c3cc4c(cc3NC(=O)NCCCSCC(CC)CCCC)=[N+](C(C)C)C(C)C4(C)C)C1=O)C(C)(C)C(C)N2C(C)C.

What is the InChIKey of 1-[3-(2-ethylhexylsulfanyl)propyl]-3-[5-[3-[6-[3-(2-ethylhexylsulfanyl)propylcarbamoylamino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]urea?

The InChIKey is XIPYJJWOOJWYJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H88N6O4S2/c1-15-19-23-39(17-3)33-67-27-21-25-57-53(65)59-45-31-47-43(55(11,12)37(9)61(47)35(5)6)29-41(45)49-51(63)50(52(49)64)42-30-44-48(62(36(7)8)38(10)56(44,13)14)32-46(42)60-54(66)58-26-22-28-68-34-40(18-4)24-20-16-2/h29-32,35-40H,15-28,33-34H2,1-14H3,(H4,57,58,59,60,63,64,65,66)/p+1.

What are the key properties of 1-[3-(2-ethylhexylsulfanyl)propyl]-3-[5-[3-[6-[3-(2-ethylhexylsulfanyl)propylcarbamoylamino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]urea?

1-[3-(2-ethylhexylsulfanyl)propyl]-3-[5-[3-[6-[3-(2-ethylhexylsulfanyl)propylcarbamoylamino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]urea has a molecular weight of 974.50 g/mol, XLogP of 11.79, 25 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-ethylhexylsulfanyl)propyl]-3-[5-[3-[6-[3-(2-ethylhexylsulfanyl)propylcarbamoylamino]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-1-ium-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]urea is sourced from PubChem (CID 174089521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).