2-[2-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylsulfanyl]ethyl]guanidine;methane

C13H27N3O5S — CID 160771980

IUPAC2-[2-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylsulfanyl]ethyl]guanidine;methane
SMILESC.NC(N)=NCCSCC1OC2OCCCOC1C(O)C2O
InChIInChI=1S/C12H23N3O5S.CH4/c13-12(14)15-2-5-21-6-7-10-8(16)9(17)11(20-7)19-4-1-3-18-10;/h7-11,16-17H,1-6H2,(H4,13,14,15);1H4
InChIKeyRZLADRWPVYFVLI-UHFFFAOYSA-N
MW337.44 g/mol
LogP-1.12
Rot. Bonds5

About 2-[2-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylsulfanyl]ethyl]guanidine;methane

2-[2-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylsulfanyl]ethyl]guanidine;methane (PubChem CID 160771980) has the molecular formula C13H27N3O5S and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-[2-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylsulfanyl]ethyl]guanidine;methane.

Molecular Properties

Compound Name2-[2-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylsulfanyl]ethyl]guanidine;methane
PubChem CID160771980
Molecular FormulaC13H27N3O5S
Molecular Weight337.44 g/mol
Exact Mass337.17
IUPAC Name2-[2-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylsulfanyl]ethyl]guanidine;methane
SMILESC.NC(N)=NCCSCC1OC2OCCCOC1C(O)C2O
InChIInChI=1S/C12H23N3O5S.CH4/c13-12(14)15-2-5-21-6-7-10-8(16)9(17)11(20-7)19-4-1-3-18-10;/h7-11,16-17H,1-6H2,(H4,13,14,15);1H4
InChIKeyRZLADRWPVYFVLI-UHFFFAOYSA-N
XLogP-1.12
TPSA132.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylsulfanyl]ethyl]guanidine;methane with MolForge

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Related Compounds

9-(2-aminoethylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride
CID 123773148
9-(4-aminobutylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride
CID 123638814
9-[3-(chloroamino)propylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
CID 59343183
9-(azidomethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
CID 59343151
9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride
CID 123250128
(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(2-aminoethylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 11579103
3-N'-[2-[[(1S,3S,6S,8S,11S,13S,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-30-(2-aminoethylsulfanylmethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]ethyl]-1-N'-(2-ethylsulfanylethyl)propanediimidamide
CID 89119607
(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(2-hydroxyethylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
CID 10285743
(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(4-aminobutylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 11651134
(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(9-aminononylsulfanylmethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 42599836
5-amino-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]pentanamide
CID 59343141
9-[(4-hydroxyanilino)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
CID 59343176

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylsulfanyl]ethyl]guanidine;methane?
The IUPAC name of 2-[2-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylsulfanyl]ethyl]guanidine;methane (CID 160771980) is 2-[2-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylsulfanyl]ethyl]guanidine;methane.
What is the SMILES notation for 2-[2-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylsulfanyl]ethyl]guanidine;methane?
The canonical SMILES for 2-[2-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylsulfanyl]ethyl]guanidine;methane is C.NC(N)=NCCSCC1OC2OCCCOC1C(O)C2O.
What is the InChIKey of 2-[2-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylsulfanyl]ethyl]guanidine;methane?
The InChIKey is RZLADRWPVYFVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O5S.CH4/c13-12(14)15-2-5-21-6-7-10-8(16)9(17)11(20-7)19-4-1-3-18-10;/h7-11,16-17H,1-6H2,(H4,13,14,15);1H4.
What are the key properties of 2-[2-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylsulfanyl]ethyl]guanidine;methane?
2-[2-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylsulfanyl]ethyl]guanidine;methane has a molecular weight of 337.44 g/mol, XLogP of -1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylsulfanyl]ethyl]guanidine;methane is sourced from PubChem (CID 160771980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).