2-[[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]amino]ethyl-dimethylazanium

C18H27N4O3S+ — CID 11940040

About 2-[[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]amino]ethyl-dimethylazanium

2-[[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]amino]ethyl-dimethylazanium (PubChem CID 11940040) has the molecular formula C18H27N4O3S+ and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]amino]ethyl-dimethylazanium.

Molecular Properties

• Compound Name: 2-[[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]amino]ethyl-dimethylazanium
• PubChem CID: 11940040
• Molecular Formula: C18H27N4O3S+
• Molecular Weight: 379.51 g/mol
• Exact Mass: 379.18
• IUPAC Name: 2-[[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]amino]ethyl-dimethylazanium
• SMILES: C[NH+](C)CCNC(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccccc3)[C@@H]21
• InChI: InChI=1S/C18H26N4O3S/c1-21(2)9-8-19-17(25)12-10-13(23)16(24)14-15(12)22(18(26)20-14)11-6-4-3-5-7-11/h3-7,12-16,23-24H,8-10H2,1-2H3,(H,19,25)(H,20,26)/p+1/t12-,13-,14-,15-,16+/m1/s1
• InChIKey: QLADEMQGFLKEEB-QCODTGAPSA-O
• XLogP: -1.88
• TPSA: 89.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.51
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]amino]ethyl-dimethylazanium?

The IUPAC name of 2-[[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]amino]ethyl-dimethylazanium (CID 11940040) is 2-[[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]amino]ethyl-dimethylazanium.

What is the SMILES notation for 2-[[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]amino]ethyl-dimethylazanium?

The canonical SMILES for 2-[[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]amino]ethyl-dimethylazanium is C[NH+](C)CCNC(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccccc3)[C@@H]21.

What is the InChIKey of 2-[[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]amino]ethyl-dimethylazanium?

The InChIKey is QLADEMQGFLKEEB-QCODTGAPSA-O. The full InChI is InChI=1S/C18H26N4O3S/c1-21(2)9-8-19-17(25)12-10-13(23)16(24)14-15(12)22(18(26)20-14)11-6-4-3-5-7-11/h3-7,12-16,23-24H,8-10H2,1-2H3,(H,19,25)(H,20,26)/p+1/t12-,13-,14-,15-,16+/m1/s1.

What are the key properties of 2-[[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]amino]ethyl-dimethylazanium?

2-[[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]amino]ethyl-dimethylazanium has a molecular weight of 379.51 g/mol, XLogP of -1.88, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carbonyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 11940040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).