[2-hydroxy-3-[[5-[[5-[2-hydroxy-3-(trimethylazaniumyl)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium

C16H30N6O2S5+2 — CID 166046345

IUPAC[2-hydroxy-3-[[5-[[5-[2-hydroxy-3-(trimethylazaniumyl)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(O)CSc1nnc(Sc2nnc(SCC(O)C[N+](C)(C)C)s2)s1
InChIInChI=1S/C16H30N6O2S5/c1-21(2,3)7-11(23)9-25-13-17-19-15(27-13)29-16-20-18-14(28-16)26-10-12(24)8-22(4,5)6/h11-12,23-24H,7-10H2,1-6H3/q+2
InChIKeyQRPVYDDYKSEOTN-UHFFFAOYSA-N
MW498.79 g/mol
LogP1.86
Rot. Bonds12

About [2-hydroxy-3-[[5-[[5-[2-hydroxy-3-(trimethylazaniumyl)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium

[2-hydroxy-3-[[5-[[5-[2-hydroxy-3-(trimethylazaniumyl)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium (PubChem CID 166046345) has the molecular formula C16H30N6O2S5+2 and a molecular weight of 498.79 g/mol. Its IUPAC name is [2-hydroxy-3-[[5-[[5-[2-hydroxy-3-(trimethylazaniumyl)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium.

Molecular Properties

Compound Name[2-hydroxy-3-[[5-[[5-[2-hydroxy-3-(trimethylazaniumyl)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium
PubChem CID166046345
Molecular FormulaC16H30N6O2S5+2
Molecular Weight498.79 g/mol
Exact Mass498.10
IUPAC Name[2-hydroxy-3-[[5-[[5-[2-hydroxy-3-(trimethylazaniumyl)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(O)CSc1nnc(Sc2nnc(SCC(O)C[N+](C)(C)C)s2)s1
InChIInChI=1S/C16H30N6O2S5/c1-21(2,3)7-11(23)9-25-13-17-19-15(27-13)29-16-20-18-14(28-16)26-10-12(24)8-22(4,5)6/h11-12,23-24H,7-10H2,1-6H3/q+2
InChIKeyQRPVYDDYKSEOTN-UHFFFAOYSA-N
XLogP1.86
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.79
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-hydroxy-3-[[5-[[5-[2-hydroxy-3-(trimethylazaniumyl)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium with MolForge

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Related Compounds

[2-hydroxy-3-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium chloride
CID 110190376
3-[[5-(2,3-dihydroxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol
CID 15144528
3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol
CID 78912038
3-[(5-bromo-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol
CID 79682618
(2R)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
CID 106933430
1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 78912068
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propane-1,2-diol
CID 79822181
(2R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1,2-diol
CID 7107533
1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 15144521
[3-[[5-[3-(2-ethylhexanoyloxy)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxypropyl] 2-ethylhexanoate
CID 15144534
2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanimidamide
CID 60876759
2-bromo-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole
CID 64624947

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[[5-[[5-[2-hydroxy-3-(trimethylazaniumyl)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium?
The IUPAC name of [2-hydroxy-3-[[5-[[5-[2-hydroxy-3-(trimethylazaniumyl)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium (CID 166046345) is [2-hydroxy-3-[[5-[[5-[2-hydroxy-3-(trimethylazaniumyl)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium.
What is the SMILES notation for [2-hydroxy-3-[[5-[[5-[2-hydroxy-3-(trimethylazaniumyl)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium?
The canonical SMILES for [2-hydroxy-3-[[5-[[5-[2-hydroxy-3-(trimethylazaniumyl)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium is C[N+](C)(C)CC(O)CSc1nnc(Sc2nnc(SCC(O)C[N+](C)(C)C)s2)s1.
What is the InChIKey of [2-hydroxy-3-[[5-[[5-[2-hydroxy-3-(trimethylazaniumyl)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium?
The InChIKey is QRPVYDDYKSEOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O2S5/c1-21(2,3)7-11(23)9-25-13-17-19-15(27-13)29-16-20-18-14(28-16)26-10-12(24)8-22(4,5)6/h11-12,23-24H,7-10H2,1-6H3/q+2.
What are the key properties of [2-hydroxy-3-[[5-[[5-[2-hydroxy-3-(trimethylazaniumyl)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium?
[2-hydroxy-3-[[5-[[5-[2-hydroxy-3-(trimethylazaniumyl)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium has a molecular weight of 498.79 g/mol, XLogP of 1.86, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[[5-[[5-[2-hydroxy-3-(trimethylazaniumyl)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-trimethylazanium is sourced from PubChem (CID 166046345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).