[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-benzyl-N-phenylcarbamate bromide

C23H29BrN2O2 — CID 11619197

IUPAC[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-benzyl-N-phenylcarbamate bromide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C23H29N2O2.BrH/c1-25(2)20-13-14-21(25)16-22(15-20)27-23(26)24(19-11-7-4-8-12-19)17-18-9-5-3-6-10-18;/h3-12,20-22H,13-17H2,1-2H3;1H/q+1;/p-1/t20-,21+,22?;
InChIKeyNCLBMDHPOPEBAH-RYTRYILZSA-M
MW445.40 g/mol
LogP1.60
Rot. Bonds4

About [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-benzyl-N-phenylcarbamate bromide

[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-benzyl-N-phenylcarbamate bromide (PubChem CID 11619197) has the molecular formula C23H29BrN2O2 and a molecular weight of 445.40 g/mol. Its IUPAC name is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-benzyl-N-phenylcarbamate bromide.

Molecular Properties

Compound Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-benzyl-N-phenylcarbamate bromide
PubChem CID11619197
Molecular FormulaC23H29BrN2O2
Molecular Weight445.40 g/mol
Exact Mass444.14
IUPAC Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-benzyl-N-phenylcarbamate bromide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C23H29N2O2.BrH/c1-25(2)20-13-14-21(25)16-22(15-20)27-23(26)24(19-11-7-4-8-12-19)17-18-9-5-3-6-10-18;/h3-12,20-22H,13-17H2,1-2H3;1H/q+1;/p-1/t20-,21+,22?;
InChIKeyNCLBMDHPOPEBAH-RYTRYILZSA-M
XLogP1.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-benzyl-N-phenylcarbamate bromide?
The IUPAC name of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-benzyl-N-phenylcarbamate bromide (CID 11619197) is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-benzyl-N-phenylcarbamate bromide.
What is the SMILES notation for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-benzyl-N-phenylcarbamate bromide?
The canonical SMILES for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-benzyl-N-phenylcarbamate bromide is C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1ccccc1)c1ccccc1)C2.[Br-].
What is the InChIKey of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-benzyl-N-phenylcarbamate bromide?
The InChIKey is NCLBMDHPOPEBAH-RYTRYILZSA-M. The full InChI is InChI=1S/C23H29N2O2.BrH/c1-25(2)20-13-14-21(25)16-22(15-20)27-23(26)24(19-11-7-4-8-12-19)17-18-9-5-3-6-10-18;/h3-12,20-22H,13-17H2,1-2H3;1H/q+1;/p-1/t20-,21+,22?;.
What are the key properties of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-benzyl-N-phenylcarbamate bromide?
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-benzyl-N-phenylcarbamate bromide has a molecular weight of 445.40 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-benzyl-N-phenylcarbamate bromide is sourced from PubChem (CID 11619197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).