3-[2-[2-[2-[2-[3-[[5-[5-[5-[5-[5-[5-[3-[2-[2-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylazanium

C54H76N4O12S6+2 — CID 102380404

IUPAC3-[2-[2-[2-[2-[3-[[5-[5-[5-[5-[5-[5-[3-[2-[2-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylazanium
SMILES[NH3+]CCCOCCOCCOCCOCCOCCCNC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=O)NCCCOCCOCCOCCOCCOCCC[NH3+])s6)s5)s4)s3)s2)s1
InChIInChI=1S/C54H74N4O12S6/c55-17-1-21-61-25-29-65-33-37-69-39-35-67-31-27-63-23-3-19-57-53(59)51-15-13-49(75-51)47-11-9-45(73-47)43-7-5-41(71-43)42-6-8-44(72-42)46-10-12-48(74-46)50-14-16-52(76-50)54(60)58-20-4-24-64-28-32-68-36-40-70-38-34-66-30-26-62-22-2-18-56/h5-16H,1-4,17-40,55-56H2,(H,57,59)(H,58,60)/p+2
InChIKeyGHTPPCQCJVCTMZ-UHFFFAOYSA-P
MW1165.62 g/mol
LogP8.06
Rot. Bonds45

About 3-[2-[2-[2-[2-[3-[[5-[5-[5-[5-[5-[5-[3-[2-[2-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylazanium

3-[2-[2-[2-[2-[3-[[5-[5-[5-[5-[5-[5-[3-[2-[2-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylazanium (PubChem CID 102380404) has the molecular formula C54H76N4O12S6+2 and a molecular weight of 1165.62 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[3-[[5-[5-[5-[5-[5-[5-[3-[2-[2-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylazanium.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[3-[[5-[5-[5-[5-[5-[5-[3-[2-[2-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylazanium
PubChem CID102380404
Molecular FormulaC54H76N4O12S6+2
Molecular Weight1165.62 g/mol
Exact Mass1164.38
IUPAC Name3-[2-[2-[2-[2-[3-[[5-[5-[5-[5-[5-[5-[3-[2-[2-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylazanium
SMILES[NH3+]CCCOCCOCCOCCOCCOCCCNC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=O)NCCCOCCOCCOCCOCCOCCC[NH3+])s6)s5)s4)s3)s2)s1
InChIInChI=1S/C54H74N4O12S6/c55-17-1-21-61-25-29-65-33-37-69-39-35-67-31-27-63-23-3-19-57-53(59)51-15-13-49(75-51)47-11-9-45(73-47)43-7-5-41(71-43)42-6-8-44(72-42)46-10-12-48(74-46)50-14-16-52(76-50)54(60)58-20-4-24-64-28-32-68-36-40-70-38-34-66-30-26-62-22-2-18-56/h5-16H,1-4,17-40,55-56H2,(H,57,59)(H,58,60)/p+2
InChIKeyGHTPPCQCJVCTMZ-UHFFFAOYSA-P
XLogP8.06
TPSA205.78 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds45
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.62
LogP ≤ 58.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[2-[2-[2-[3-[[5-[5-[5-[5-[5-[5-[3-[2-[2-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[3-[[5-[5-[5-[5-[5-[5-[3-[2-[2-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylazanium?
The IUPAC name of 3-[2-[2-[2-[2-[3-[[5-[5-[5-[5-[5-[5-[3-[2-[2-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylazanium (CID 102380404) is 3-[2-[2-[2-[2-[3-[[5-[5-[5-[5-[5-[5-[3-[2-[2-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylazanium.
What is the SMILES notation for 3-[2-[2-[2-[2-[3-[[5-[5-[5-[5-[5-[5-[3-[2-[2-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylazanium?
The canonical SMILES for 3-[2-[2-[2-[2-[3-[[5-[5-[5-[5-[5-[5-[3-[2-[2-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylazanium is [NH3+]CCCOCCOCCOCCOCCOCCCNC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=O)NCCCOCCOCCOCCOCCOCCC[NH3+])s6)s5)s4)s3)s2)s1.
What is the InChIKey of 3-[2-[2-[2-[2-[3-[[5-[5-[5-[5-[5-[5-[3-[2-[2-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylazanium?
The InChIKey is GHTPPCQCJVCTMZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C54H74N4O12S6/c55-17-1-21-61-25-29-65-33-37-69-39-35-67-31-27-63-23-3-19-57-53(59)51-15-13-49(75-51)47-11-9-45(73-47)43-7-5-41(71-43)42-6-8-44(72-42)46-10-12-48(74-46)50-14-16-52(76-50)54(60)58-20-4-24-64-28-32-68-36-40-70-38-34-66-30-26-62-22-2-18-56/h5-16H,1-4,17-40,55-56H2,(H,57,59)(H,58,60)/p+2.
What are the key properties of 3-[2-[2-[2-[2-[3-[[5-[5-[5-[5-[5-[5-[3-[2-[2-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylazanium?
3-[2-[2-[2-[2-[3-[[5-[5-[5-[5-[5-[5-[3-[2-[2-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylazanium has a molecular weight of 1165.62 g/mol, XLogP of 8.06, 45 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[3-[[5-[5-[5-[5-[5-[5-[3-[2-[2-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carbonyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylazanium is sourced from PubChem (CID 102380404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).