(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-[(2-phenylphenyl)methyl]carbamate

C23H27N2O2+ — CID 10003506

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-[(2-phenylphenyl)methyl]carbamate
SMILESC[N+]1(C)C2C=CC1CC(OC(=O)NCc1ccccc1-c1ccccc1)C2
InChIInChI=1S/C23H26N2O2/c1-25(2)19-12-13-20(25)15-21(14-19)27-23(26)24-16-18-10-6-7-11-22(18)17-8-4-3-5-9-17/h3-13,19-21H,14-16H2,1-2H3/p+1
InChIKeyOPRYKPDWRXBJSZ-UHFFFAOYSA-O
MW363.48 g/mol
LogP4.13
Rot. Bonds4

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-[(2-phenylphenyl)methyl]carbamate

(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-[(2-phenylphenyl)methyl]carbamate (PubChem CID 10003506) 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-[(2-phenylphenyl)methyl]carbamate.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-[(2-phenylphenyl)methyl]carbamate
PubChem CID10003506
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-[(2-phenylphenyl)methyl]carbamate
SMILESC[N+]1(C)C2C=CC1CC(OC(=O)NCc1ccccc1-c1ccccc1)C2
InChIInChI=1S/C23H26N2O2/c1-25(2)19-12-13-20(25)15-21(14-19)27-23(26)24-16-18-10-6-7-11-22(18)17-8-4-3-5-9-17/h3-13,19-21H,14-16H2,1-2H3/p+1
InChIKeyOPRYKPDWRXBJSZ-UHFFFAOYSA-O
XLogP4.13
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 ≤ 54.13
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-[(2-phenylphenyl)methyl]carbamate?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-[(2-phenylphenyl)methyl]carbamate (CID 10003506) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-[(2-phenylphenyl)methyl]carbamate.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-[(2-phenylphenyl)methyl]carbamate?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-[(2-phenylphenyl)methyl]carbamate is C[N+]1(C)C2C=CC1CC(OC(=O)NCc1ccccc1-c1ccccc1)C2.
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-[(2-phenylphenyl)methyl]carbamate?
The InChIKey is OPRYKPDWRXBJSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N2O2/c1-25(2)19-12-13-20(25)15-21(14-19)27-23(26)24-16-18-10-6-7-11-22(18)17-8-4-3-5-9-17/h3-13,19-21H,14-16H2,1-2H3/p+1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-[(2-phenylphenyl)methyl]carbamate?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) N-[(2-phenylphenyl)methyl]carbamate has a molecular weight of 363.48 g/mol, XLogP of 4.13, 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-[(2-phenylphenyl)methyl]carbamate is sourced from PubChem (CID 10003506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).