[(1S,5R)-8-(6-hydroxyhexyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-thiophen-3-yl-N-(thiophen-3-ylmethyl)carbamate

C24H35N2O3S2+ — CID 11685326

IUPAC[(1S,5R)-8-(6-hydroxyhexyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-thiophen-3-yl-N-(thiophen-3-ylmethyl)carbamate
SMILESC[N+]1(CCCCCCO)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1ccsc1)c1ccsc1)C2
InChIInChI=1S/C24H35N2O3S2/c1-26(10-4-2-3-5-11-27)21-6-7-22(26)15-23(14-21)29-24(28)25(20-9-13-31-18-20)16-19-8-12-30-17-19/h8-9,12-13,17-18,21-23,27H,2-7,10-11,14-16H2,1H3/q+1/t21-,22+,23?,26?
InChIKeyGEXWLUQPAHJCMQ-RYVCDLKSSA-N
MW463.69 g/mol
LogP5.65
Rot. Bonds10

About [(1S,5R)-8-(6-hydroxyhexyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-thiophen-3-yl-N-(thiophen-3-ylmethyl)carbamate

[(1S,5R)-8-(6-hydroxyhexyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-thiophen-3-yl-N-(thiophen-3-ylmethyl)carbamate (PubChem CID 11685326) has the molecular formula C24H35N2O3S2+ and a molecular weight of 463.69 g/mol. Its IUPAC name is [(1S,5R)-8-(6-hydroxyhexyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-thiophen-3-yl-N-(thiophen-3-ylmethyl)carbamate.

Molecular Properties

Compound Name[(1S,5R)-8-(6-hydroxyhexyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-thiophen-3-yl-N-(thiophen-3-ylmethyl)carbamate
PubChem CID11685326
Molecular FormulaC24H35N2O3S2+
Molecular Weight463.69 g/mol
Exact Mass463.21
IUPAC Name[(1S,5R)-8-(6-hydroxyhexyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-thiophen-3-yl-N-(thiophen-3-ylmethyl)carbamate
SMILESC[N+]1(CCCCCCO)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1ccsc1)c1ccsc1)C2
InChIInChI=1S/C24H35N2O3S2/c1-26(10-4-2-3-5-11-27)21-6-7-22(26)15-23(14-21)29-24(28)25(20-9-13-31-18-20)16-19-8-12-30-17-19/h8-9,12-13,17-18,21-23,27H,2-7,10-11,14-16H2,1H3/q+1/t21-,22+,23?,26?
InChIKeyGEXWLUQPAHJCMQ-RYVCDLKSSA-N
XLogP5.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.69
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-(6-hydroxyhexyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-thiophen-3-yl-N-(thiophen-3-ylmethyl)carbamate?
The IUPAC name of [(1S,5R)-8-(6-hydroxyhexyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-thiophen-3-yl-N-(thiophen-3-ylmethyl)carbamate (CID 11685326) is [(1S,5R)-8-(6-hydroxyhexyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-thiophen-3-yl-N-(thiophen-3-ylmethyl)carbamate.
What is the SMILES notation for [(1S,5R)-8-(6-hydroxyhexyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-thiophen-3-yl-N-(thiophen-3-ylmethyl)carbamate?
The canonical SMILES for [(1S,5R)-8-(6-hydroxyhexyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-thiophen-3-yl-N-(thiophen-3-ylmethyl)carbamate is C[N+]1(CCCCCCO)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1ccsc1)c1ccsc1)C2.
What is the InChIKey of [(1S,5R)-8-(6-hydroxyhexyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-thiophen-3-yl-N-(thiophen-3-ylmethyl)carbamate?
The InChIKey is GEXWLUQPAHJCMQ-RYVCDLKSSA-N. The full InChI is InChI=1S/C24H35N2O3S2/c1-26(10-4-2-3-5-11-27)21-6-7-22(26)15-23(14-21)29-24(28)25(20-9-13-31-18-20)16-19-8-12-30-17-19/h8-9,12-13,17-18,21-23,27H,2-7,10-11,14-16H2,1H3/q+1/t21-,22+,23?,26?.
What are the key properties of [(1S,5R)-8-(6-hydroxyhexyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-thiophen-3-yl-N-(thiophen-3-ylmethyl)carbamate?
[(1S,5R)-8-(6-hydroxyhexyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-thiophen-3-yl-N-(thiophen-3-ylmethyl)carbamate has a molecular weight of 463.69 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-(6-hydroxyhexyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-thiophen-3-yl-N-(thiophen-3-ylmethyl)carbamate is sourced from PubChem (CID 11685326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).