2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(3-methylthiophen-2-yl)ethanol

C21H30NOS2+ — CID 69236307

IUPAC2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(3-methylthiophen-2-yl)ethanol
SMILESCc1ccsc1C(O)(CC1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1sccc1C
InChIInChI=1S/C21H30NOS2/c1-14-7-9-24-19(14)21(23,20-15(2)8-10-25-20)13-16-11-17-5-6-18(12-16)22(17,3)4/h7-10,16-18,23H,5-6,11-13H2,1-4H3/q+1/t16?,17-,18+
InChIKeyXRAXFSGUEZFONI-AYHJJNSGSA-N
MW376.61 g/mol
LogP5.07
Rot. Bonds4

About 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(3-methylthiophen-2-yl)ethanol

2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(3-methylthiophen-2-yl)ethanol (PubChem CID 69236307) has the molecular formula C21H30NOS2+ and a molecular weight of 376.61 g/mol. Its IUPAC name is 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(3-methylthiophen-2-yl)ethanol.

Molecular Properties

Compound Name2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(3-methylthiophen-2-yl)ethanol
PubChem CID69236307
Molecular FormulaC21H30NOS2+
Molecular Weight376.61 g/mol
Exact Mass376.18
IUPAC Name2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(3-methylthiophen-2-yl)ethanol
SMILESCc1ccsc1C(O)(CC1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1sccc1C
InChIInChI=1S/C21H30NOS2/c1-14-7-9-24-19(14)21(23,20-15(2)8-10-25-20)13-16-11-17-5-6-18(12-16)22(17,3)4/h7-10,16-18,23H,5-6,11-13H2,1-4H3/q+1/t16?,17-,18+
InChIKeyXRAXFSGUEZFONI-AYHJJNSGSA-N
XLogP5.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(3-methylthiophen-2-yl)ethanol?
The IUPAC name of 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(3-methylthiophen-2-yl)ethanol (CID 69236307) is 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(3-methylthiophen-2-yl)ethanol.
What is the SMILES notation for 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(3-methylthiophen-2-yl)ethanol?
The canonical SMILES for 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(3-methylthiophen-2-yl)ethanol is Cc1ccsc1C(O)(CC1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1sccc1C.
What is the InChIKey of 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(3-methylthiophen-2-yl)ethanol?
The InChIKey is XRAXFSGUEZFONI-AYHJJNSGSA-N. The full InChI is InChI=1S/C21H30NOS2/c1-14-7-9-24-19(14)21(23,20-15(2)8-10-25-20)13-16-11-17-5-6-18(12-16)22(17,3)4/h7-10,16-18,23H,5-6,11-13H2,1-4H3/q+1/t16?,17-,18+.
What are the key properties of 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(3-methylthiophen-2-yl)ethanol?
2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(3-methylthiophen-2-yl)ethanol has a molecular weight of 376.61 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(3-methylthiophen-2-yl)ethanol is sourced from PubChem (CID 69236307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).