9-(4-aminobutylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride

C13H26ClNO5S — CID 123638814

IUPAC9-(4-aminobutylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride
SMILESCl.NCCCCSCC1OC2OCCCOC1C(O)C2O
InChIInChI=1S/C13H25NO5S.ClH/c14-4-1-2-7-20-8-9-12-10(15)11(16)13(19-9)18-6-3-5-17-12;/h9-13,15-16H,1-8,14H2;1H
InChIKeyOBQOCIGGNLTADL-UHFFFAOYSA-N
MW343.87 g/mol
LogP0.13
Rot. Bonds6

About 9-(4-aminobutylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride

9-(4-aminobutylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride (PubChem CID 123638814) has the molecular formula C13H26ClNO5S and a molecular weight of 343.87 g/mol. Its IUPAC name is 9-(4-aminobutylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride.

Molecular Properties

Compound Name9-(4-aminobutylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride
PubChem CID123638814
Molecular FormulaC13H26ClNO5S
Molecular Weight343.87 g/mol
Exact Mass343.12
IUPAC Name9-(4-aminobutylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride
SMILESCl.NCCCCSCC1OC2OCCCOC1C(O)C2O
InChIInChI=1S/C13H25NO5S.ClH/c14-4-1-2-7-20-8-9-12-10(15)11(16)13(19-9)18-6-3-5-17-12;/h9-13,15-16H,1-8,14H2;1H
InChIKeyOBQOCIGGNLTADL-UHFFFAOYSA-N
XLogP0.13
TPSA94.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.87
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-(4-aminobutylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride 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-[3-(chloroamino)propylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
CID 59343183
(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
2-[2-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methylsulfanyl]ethyl]guanidine;methane
CID 160771980
9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride
CID 123250128
5-amino-N-[(10,11-dihydroxy-2,6,8-trioxabicyclo[5.2.2]undecan-9-yl)methyl]pentanamide
CID 59343141
(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
N-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide
CID 89127859
9-(azidomethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
CID 59343151
8-[3-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propylsulfanylmethyl]-2,9-dioxabicyclo[5.2.2]undecane-10,11-diol
CID 20871326
5-(oxolan-2-ylmethylsulfanyl)pentan-1-amine
CID 106495008

Frequently Asked Questions

What is the IUPAC name of 9-(4-aminobutylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride?
The IUPAC name of 9-(4-aminobutylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride (CID 123638814) is 9-(4-aminobutylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride.
What is the SMILES notation for 9-(4-aminobutylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride?
The canonical SMILES for 9-(4-aminobutylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride is Cl.NCCCCSCC1OC2OCCCOC1C(O)C2O.
What is the InChIKey of 9-(4-aminobutylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride?
The InChIKey is OBQOCIGGNLTADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S.ClH/c14-4-1-2-7-20-8-9-12-10(15)11(16)13(19-9)18-6-3-5-17-12;/h9-13,15-16H,1-8,14H2;1H.
What are the key properties of 9-(4-aminobutylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride?
9-(4-aminobutylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride has a molecular weight of 343.87 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-aminobutylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride is sourced from PubChem (CID 123638814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).