5-[3,3-dimethylbutyl(methyl)amino]-5,8-dimethyl-5-azoniaspiro[3.4]octane-6-thiol

C16H33N2S+ — CID 91553588

IUPAC5-[3,3-dimethylbutyl(methyl)amino]-5,8-dimethyl-5-azoniaspiro[3.4]octane-6-thiol
SMILESCC1CC(S)[N+](C)(N(C)CCC(C)(C)C)C12CCC2
InChIInChI=1S/C16H32N2S/c1-13-12-14(19)18(6,16(13)8-7-9-16)17(5)11-10-15(2,3)4/h13-14H,7-12H2,1-6H3/p+1
InChIKeyJGCZCHDMUASLBS-UHFFFAOYSA-O
MW285.52 g/mol
LogP3.93
Rot. Bonds3

About 5-[3,3-dimethylbutyl(methyl)amino]-5,8-dimethyl-5-azoniaspiro[3.4]octane-6-thiol

5-[3,3-dimethylbutyl(methyl)amino]-5,8-dimethyl-5-azoniaspiro[3.4]octane-6-thiol (PubChem CID 91553588) has the molecular formula C16H33N2S+ and a molecular weight of 285.52 g/mol. Its IUPAC name is 5-[3,3-dimethylbutyl(methyl)amino]-5,8-dimethyl-5-azoniaspiro[3.4]octane-6-thiol.

Molecular Properties

Compound Name5-[3,3-dimethylbutyl(methyl)amino]-5,8-dimethyl-5-azoniaspiro[3.4]octane-6-thiol
PubChem CID91553588
Molecular FormulaC16H33N2S+
Molecular Weight285.52 g/mol
Exact Mass285.24
IUPAC Name5-[3,3-dimethylbutyl(methyl)amino]-5,8-dimethyl-5-azoniaspiro[3.4]octane-6-thiol
SMILESCC1CC(S)[N+](C)(N(C)CCC(C)(C)C)C12CCC2
InChIInChI=1S/C16H32N2S/c1-13-12-14(19)18(6,16(13)8-7-9-16)17(5)11-10-15(2,3)4/h13-14H,7-12H2,1-6H3/p+1
InChIKeyJGCZCHDMUASLBS-UHFFFAOYSA-O
XLogP3.93
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-[3,3-dimethylbutyl(methyl)amino]-5,8-dimethyl-5-azoniaspiro[3.4]octane-6-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3,3-dimethylbutyl(methyl)amino]-5,8-dimethyl-5-azoniaspiro[3.4]octane-6-thiol?
The IUPAC name of 5-[3,3-dimethylbutyl(methyl)amino]-5,8-dimethyl-5-azoniaspiro[3.4]octane-6-thiol (CID 91553588) is 5-[3,3-dimethylbutyl(methyl)amino]-5,8-dimethyl-5-azoniaspiro[3.4]octane-6-thiol.
What is the SMILES notation for 5-[3,3-dimethylbutyl(methyl)amino]-5,8-dimethyl-5-azoniaspiro[3.4]octane-6-thiol?
The canonical SMILES for 5-[3,3-dimethylbutyl(methyl)amino]-5,8-dimethyl-5-azoniaspiro[3.4]octane-6-thiol is CC1CC(S)[N+](C)(N(C)CCC(C)(C)C)C12CCC2.
What is the InChIKey of 5-[3,3-dimethylbutyl(methyl)amino]-5,8-dimethyl-5-azoniaspiro[3.4]octane-6-thiol?
The InChIKey is JGCZCHDMUASLBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H32N2S/c1-13-12-14(19)18(6,16(13)8-7-9-16)17(5)11-10-15(2,3)4/h13-14H,7-12H2,1-6H3/p+1.
What are the key properties of 5-[3,3-dimethylbutyl(methyl)amino]-5,8-dimethyl-5-azoniaspiro[3.4]octane-6-thiol?
5-[3,3-dimethylbutyl(methyl)amino]-5,8-dimethyl-5-azoniaspiro[3.4]octane-6-thiol has a molecular weight of 285.52 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3-dimethylbutyl(methyl)amino]-5,8-dimethyl-5-azoniaspiro[3.4]octane-6-thiol is sourced from PubChem (CID 91553588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).