cyclohexyl-[(2S)-3-[(2S)-3-(cyclohexylazaniumyl)-2-hydroxypropyl]sulfanyl-2-hydroxypropyl]azanium

C18H38N2O2S+2 — CID 7446211

IUPACcyclohexyl-[(2S)-3-[(2S)-3-(cyclohexylazaniumyl)-2-hydroxypropyl]sulfanyl-2-hydroxypropyl]azanium
SMILESO[C@@H](C[NH2+]C1CCCCC1)CSC[C@@H](O)C[NH2+]C1CCCCC1
InChIInChI=1S/C18H36N2O2S/c21-17(11-19-15-7-3-1-4-8-15)13-23-14-18(22)12-20-16-9-5-2-6-10-16/h15-22H,1-14H2/p+2/t17-,18-/m0/s1
InChIKeyYSQRUZNODPSLEX-ROUUACIJSA-P
MW346.58 g/mol
LogP0.23
Rot. Bonds10

About cyclohexyl-[(2S)-3-[(2S)-3-(cyclohexylazaniumyl)-2-hydroxypropyl]sulfanyl-2-hydroxypropyl]azanium

cyclohexyl-[(2S)-3-[(2S)-3-(cyclohexylazaniumyl)-2-hydroxypropyl]sulfanyl-2-hydroxypropyl]azanium (PubChem CID 7446211) has the molecular formula C18H38N2O2S+2 and a molecular weight of 346.58 g/mol. Its IUPAC name is cyclohexyl-[(2S)-3-[(2S)-3-(cyclohexylazaniumyl)-2-hydroxypropyl]sulfanyl-2-hydroxypropyl]azanium.

Molecular Properties

Compound Namecyclohexyl-[(2S)-3-[(2S)-3-(cyclohexylazaniumyl)-2-hydroxypropyl]sulfanyl-2-hydroxypropyl]azanium
PubChem CID7446211
Molecular FormulaC18H38N2O2S+2
Molecular Weight346.58 g/mol
Exact Mass346.26
IUPAC Namecyclohexyl-[(2S)-3-[(2S)-3-(cyclohexylazaniumyl)-2-hydroxypropyl]sulfanyl-2-hydroxypropyl]azanium
SMILESO[C@@H](C[NH2+]C1CCCCC1)CSC[C@@H](O)C[NH2+]C1CCCCC1
InChIInChI=1S/C18H36N2O2S/c21-17(11-19-15-7-3-1-4-8-15)13-23-14-18(22)12-20-16-9-5-2-6-10-16/h15-22H,1-14H2/p+2/t17-,18-/m0/s1
InChIKeyYSQRUZNODPSLEX-ROUUACIJSA-P
XLogP0.23
TPSA73.68 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.58
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(2S)-3-[(2S)-3-(cyclohexylazaniumyl)-2-hydroxypropyl]sulfanyl-2-hydroxypropyl]azanium?
The IUPAC name of cyclohexyl-[(2S)-3-[(2S)-3-(cyclohexylazaniumyl)-2-hydroxypropyl]sulfanyl-2-hydroxypropyl]azanium (CID 7446211) is cyclohexyl-[(2S)-3-[(2S)-3-(cyclohexylazaniumyl)-2-hydroxypropyl]sulfanyl-2-hydroxypropyl]azanium.
What is the SMILES notation for cyclohexyl-[(2S)-3-[(2S)-3-(cyclohexylazaniumyl)-2-hydroxypropyl]sulfanyl-2-hydroxypropyl]azanium?
The canonical SMILES for cyclohexyl-[(2S)-3-[(2S)-3-(cyclohexylazaniumyl)-2-hydroxypropyl]sulfanyl-2-hydroxypropyl]azanium is O[C@@H](C[NH2+]C1CCCCC1)CSC[C@@H](O)C[NH2+]C1CCCCC1.
What is the InChIKey of cyclohexyl-[(2S)-3-[(2S)-3-(cyclohexylazaniumyl)-2-hydroxypropyl]sulfanyl-2-hydroxypropyl]azanium?
The InChIKey is YSQRUZNODPSLEX-ROUUACIJSA-P. The full InChI is InChI=1S/C18H36N2O2S/c21-17(11-19-15-7-3-1-4-8-15)13-23-14-18(22)12-20-16-9-5-2-6-10-16/h15-22H,1-14H2/p+2/t17-,18-/m0/s1.
What are the key properties of cyclohexyl-[(2S)-3-[(2S)-3-(cyclohexylazaniumyl)-2-hydroxypropyl]sulfanyl-2-hydroxypropyl]azanium?
cyclohexyl-[(2S)-3-[(2S)-3-(cyclohexylazaniumyl)-2-hydroxypropyl]sulfanyl-2-hydroxypropyl]azanium has a molecular weight of 346.58 g/mol, XLogP of 0.23, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(2S)-3-[(2S)-3-(cyclohexylazaniumyl)-2-hydroxypropyl]sulfanyl-2-hydroxypropyl]azanium is sourced from PubChem (CID 7446211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).