[(1S)-1-[5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium

C17H37N6O2S+3 — CID 7118282

IUPAC[(1S)-1-[5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCC[C@@H](c1nnc(SCC[NH2+]CCO)n1CC[NH+]1CCOCC1)[NH+](C)C
InChIInChI=1S/C17H34N6O2S/c1-4-15(21(2)3)16-19-20-17(26-14-6-18-5-11-24)23(16)8-7-22-9-12-25-13-10-22/h15,18,24H,4-14H2,1-3H3/p+3/t15-/m0/s1
InChIKeyUGVAQPSDWKEPHE-HNNXBMFYSA-Q
MW389.59 g/mol
LogP-3.56
Rot. Bonds12

About [(1S)-1-[5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium

[(1S)-1-[5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium (PubChem CID 7118282) has the molecular formula C17H37N6O2S+3 and a molecular weight of 389.59 g/mol. Its IUPAC name is [(1S)-1-[5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-[5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium
PubChem CID7118282
Molecular FormulaC17H37N6O2S+3
Molecular Weight389.59 g/mol
Exact Mass389.27
IUPAC Name[(1S)-1-[5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCC[C@@H](c1nnc(SCC[NH2+]CCO)n1CC[NH+]1CCOCC1)[NH+](C)C
InChIInChI=1S/C17H34N6O2S/c1-4-15(21(2)3)16-19-20-17(26-14-6-18-5-11-24)23(16)8-7-22-9-12-25-13-10-22/h15,18,24H,4-14H2,1-3H3/p+3/t15-/m0/s1
InChIKeyUGVAQPSDWKEPHE-HNNXBMFYSA-Q
XLogP-3.56
TPSA85.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 5-3.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The IUPAC name of [(1S)-1-[5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium (CID 7118282) is [(1S)-1-[5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-[5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-[5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium is CC[C@@H](c1nnc(SCC[NH2+]CCO)n1CC[NH+]1CCOCC1)[NH+](C)C.
What is the InChIKey of [(1S)-1-[5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The InChIKey is UGVAQPSDWKEPHE-HNNXBMFYSA-Q. The full InChI is InChI=1S/C17H34N6O2S/c1-4-15(21(2)3)16-19-20-17(26-14-6-18-5-11-24)23(16)8-7-22-9-12-25-13-10-22/h15,18,24H,4-14H2,1-3H3/p+3/t15-/m0/s1.
What are the key properties of [(1S)-1-[5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
[(1S)-1-[5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium has a molecular weight of 389.59 g/mol, XLogP of -3.56, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-[2-(2-hydroxyethylazaniumyl)ethylsulfanyl]-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]propyl]-dimethylazanium is sourced from PubChem (CID 7118282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).