3-(2-carbamoylanilino)propyl-dimethyl-[3-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]propyl]azanium

C24H39N6O3S+ — CID 126552964

About 3-(2-carbamoylanilino)propyl-dimethyl-[3-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]propyl]azanium

3-(2-carbamoylanilino)propyl-dimethyl-[3-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]propyl]azanium (PubChem CID 126552964) has the molecular formula C24H39N6O3S+ and a molecular weight of 491.68 g/mol. Its IUPAC name is 3-(2-carbamoylanilino)propyl-dimethyl-[3-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]propyl]azanium.

Molecular Properties

• Compound Name: 3-(2-carbamoylanilino)propyl-dimethyl-[3-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]propyl]azanium
• PubChem CID: 126552964
• Molecular Formula: C24H39N6O3S+
• Molecular Weight: 491.68 g/mol
• Exact Mass: 491.28
• IUPAC Name: 3-(2-carbamoylanilino)propyl-dimethyl-[3-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]propyl]azanium
• SMILES: C[N+](C)(CCCNC(=O)CCCC1SCC2NC(=O)NC21)CCCNc1ccccc1C(N)=O
• InChI: InChI=1S/C24H38N6O3S/c1-30(2,14-6-12-26-18-9-4-3-8-17(18)23(25)32)15-7-13-27-21(31)11-5-10-20-22-19(16-34-20)28-24(33)29-22/h3-4,8-9,19-20,22H,5-7,10-16H2,1-2H3,(H5-,25,26,27,28,29,31,32,33)/p+1
• InChIKey: OYAIDTYEBHRYDJ-UHFFFAOYSA-O
• XLogP: 1.51
• TPSA: 125.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.68
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-carbamoylanilino)propyl-dimethyl-[3-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]propyl]azanium?

The IUPAC name of 3-(2-carbamoylanilino)propyl-dimethyl-[3-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]propyl]azanium (CID 126552964) is 3-(2-carbamoylanilino)propyl-dimethyl-[3-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]propyl]azanium.

What is the SMILES notation for 3-(2-carbamoylanilino)propyl-dimethyl-[3-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]propyl]azanium?

The canonical SMILES for 3-(2-carbamoylanilino)propyl-dimethyl-[3-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]propyl]azanium is C[N+](C)(CCCNC(=O)CCCC1SCC2NC(=O)NC21)CCCNc1ccccc1C(N)=O.

What is the InChIKey of 3-(2-carbamoylanilino)propyl-dimethyl-[3-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]propyl]azanium?

The InChIKey is OYAIDTYEBHRYDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H38N6O3S/c1-30(2,14-6-12-26-18-9-4-3-8-17(18)23(25)32)15-7-13-27-21(31)11-5-10-20-22-19(16-34-20)28-24(33)29-22/h3-4,8-9,19-20,22H,5-7,10-16H2,1-2H3,(H5-,25,26,27,28,29,31,32,33)/p+1.

What are the key properties of 3-(2-carbamoylanilino)propyl-dimethyl-[3-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]propyl]azanium?

3-(2-carbamoylanilino)propyl-dimethyl-[3-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]propyl]azanium has a molecular weight of 491.68 g/mol, XLogP of 1.51, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-carbamoylanilino)propyl-dimethyl-[3-[4-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)butanoylamino]propyl]azanium is sourced from PubChem (CID 126552964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).