(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-benzhydrylcarbamate

C23H27N2O2+ — CID 10366111

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-benzhydrylcarbamate
SMILESC[N+]1(C)C2C=CC1CC(OC(=O)NC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C23H26N2O2/c1-25(2)19-13-14-20(25)16-21(15-19)27-23(26)24-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,19-22H,15-16H2,1-2H3/p+1
InChIKeySILHVSVDPVQPLG-UHFFFAOYSA-O
MW363.48 g/mol
LogP4.05
Rot. Bonds4

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-benzhydrylcarbamate

(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-benzhydrylcarbamate (PubChem CID 10366111) has the molecular formula C23H27N2O2+ and a molecular weight of 363.48 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-benzhydrylcarbamate.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-benzhydrylcarbamate
PubChem CID10366111
Molecular FormulaC23H27N2O2+
Molecular Weight363.48 g/mol
Exact Mass363.21
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-benzhydrylcarbamate
SMILESC[N+]1(C)C2C=CC1CC(OC(=O)NC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C23H26N2O2/c1-25(2)19-13-14-20(25)16-21(15-19)27-23(26)24-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,19-22H,15-16H2,1-2H3/p+1
InChIKeySILHVSVDPVQPLG-UHFFFAOYSA-O
XLogP4.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-benzhydrylcarbamate?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-benzhydrylcarbamate (CID 10366111) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-benzhydrylcarbamate.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-benzhydrylcarbamate?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-benzhydrylcarbamate is C[N+]1(C)C2C=CC1CC(OC(=O)NC(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-benzhydrylcarbamate?
The InChIKey is SILHVSVDPVQPLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N2O2/c1-25(2)19-13-14-20(25)16-21(15-19)27-23(26)24-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,19-22H,15-16H2,1-2H3/p+1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-benzhydrylcarbamate?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-benzhydrylcarbamate has a molecular weight of 363.48 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-benzhydrylcarbamate is sourced from PubChem (CID 10366111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).