[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-6-methylphenyl]carbamate

C24H30ClN2O2+ — CID 69312244

IUPAC[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-6-methylphenyl]carbamate
SMILESCc1cccc(-c2cccc(Cl)c2)c1NC(=O)OC[C@]12CCC[C@H](CC1)[N+]2(C)C
InChIInChI=1S/C24H29ClN2O2/c1-17-7-4-11-21(18-8-5-9-19(25)15-18)22(17)26-23(28)29-16-24-13-6-10-20(12-14-24)27(24,2)3/h4-5,7-9,11,15,20H,6,10,12-14,16H2,1-3H3/p+1/t20-,24+/m1/s1
InChIKeyXEKQKXFWGCTYSH-YKSBVNFPSA-O
MW413.97 g/mol
LogP6.03
Rot. Bonds4

About [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-6-methylphenyl]carbamate

[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-6-methylphenyl]carbamate (PubChem CID 69312244) has the molecular formula C24H30ClN2O2+ and a molecular weight of 413.97 g/mol. Its IUPAC name is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-6-methylphenyl]carbamate.

Molecular Properties

Compound Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-6-methylphenyl]carbamate
PubChem CID69312244
Molecular FormulaC24H30ClN2O2+
Molecular Weight413.97 g/mol
Exact Mass413.20
IUPAC Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-6-methylphenyl]carbamate
SMILESCc1cccc(-c2cccc(Cl)c2)c1NC(=O)OC[C@]12CCC[C@H](CC1)[N+]2(C)C
InChIInChI=1S/C24H29ClN2O2/c1-17-7-4-11-21(18-8-5-9-19(25)15-18)22(17)26-23(28)29-16-24-13-6-10-20(12-14-24)27(24,2)3/h4-5,7-9,11,15,20H,6,10,12-14,16H2,1-3H3/p+1/t20-,24+/m1/s1
InChIKeyXEKQKXFWGCTYSH-YKSBVNFPSA-O
XLogP6.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.97
LogP ≤ 56.03
H-Bond Donors ≤ 51
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-1-yl]methyl N-[2-(3-chlorophenyl)-6-methylphenyl]carbamate?
The IUPAC name of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-6-methylphenyl]carbamate (CID 69312244) is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-6-methylphenyl]carbamate.
What is the SMILES notation for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-6-methylphenyl]carbamate?
The canonical SMILES for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-6-methylphenyl]carbamate is Cc1cccc(-c2cccc(Cl)c2)c1NC(=O)OC[C@]12CCC[C@H](CC1)[N+]2(C)C.
What is the InChIKey of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-6-methylphenyl]carbamate?
The InChIKey is XEKQKXFWGCTYSH-YKSBVNFPSA-O. The full InChI is InChI=1S/C24H29ClN2O2/c1-17-7-4-11-21(18-8-5-9-19(25)15-18)22(17)26-23(28)29-16-24-13-6-10-20(12-14-24)27(24,2)3/h4-5,7-9,11,15,20H,6,10,12-14,16H2,1-3H3/p+1/t20-,24+/m1/s1.
What are the key properties of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-6-methylphenyl]carbamate?
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-6-methylphenyl]carbamate has a molecular weight of 413.97 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 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-1-yl]methyl N-[2-(3-chlorophenyl)-6-methylphenyl]carbamate is sourced from PubChem (CID 69312244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).