N-(2-fluoroethyl)-5-methoxy-N,9,9,12-tetramethyl-9-azoniatricyclo[8.6.0.02,8]hexadeca-1(16),2(8),4,6-tetraen-13-amine

C22H34FN2O+ — CID 123586545

IUPACN-(2-fluoroethyl)-5-methoxy-N,9,9,12-tetramethyl-9-azoniatricyclo[8.6.0.02,8]hexadeca-1(16),2(8),4,6-tetraen-13-amine
SMILESCOC1=CCC2=C(C=C1)[N+](C)(C)C1CC(C)C(N(C)CCF)CCC=C21
InChIInChI=1S/C22H34FN2O/c1-16-15-22-18(7-6-8-20(16)24(2)14-13-23)19-11-9-17(26-5)10-12-21(19)25(22,3)4/h7,9-10,12,16,20,22H,6,8,11,13-15H2,1-5H3/q+1
InChIKeyWZXADFPHJWJKIA-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.21
Rot. Bonds4

About N-(2-fluoroethyl)-5-methoxy-N,9,9,12-tetramethyl-9-azoniatricyclo[8.6.0.02,8]hexadeca-1(16),2(8),4,6-tetraen-13-amine

N-(2-fluoroethyl)-5-methoxy-N,9,9,12-tetramethyl-9-azoniatricyclo[8.6.0.02,8]hexadeca-1(16),2(8),4,6-tetraen-13-amine (PubChem CID 123586545) has the molecular formula C22H34FN2O+ and a molecular weight of 361.53 g/mol. Its IUPAC name is N-(2-fluoroethyl)-5-methoxy-N,9,9,12-tetramethyl-9-azoniatricyclo[8.6.0.02,8]hexadeca-1(16),2(8),4,6-tetraen-13-amine.

Molecular Properties

Compound NameN-(2-fluoroethyl)-5-methoxy-N,9,9,12-tetramethyl-9-azoniatricyclo[8.6.0.02,8]hexadeca-1(16),2(8),4,6-tetraen-13-amine
PubChem CID123586545
Molecular FormulaC22H34FN2O+
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC NameN-(2-fluoroethyl)-5-methoxy-N,9,9,12-tetramethyl-9-azoniatricyclo[8.6.0.02,8]hexadeca-1(16),2(8),4,6-tetraen-13-amine
SMILESCOC1=CCC2=C(C=C1)[N+](C)(C)C1CC(C)C(N(C)CCF)CCC=C21
InChIInChI=1S/C22H34FN2O/c1-16-15-22-18(7-6-8-20(16)24(2)14-13-23)19-11-9-17(26-5)10-12-21(19)25(22,3)4/h7,9-10,12,16,20,22H,6,8,11,13-15H2,1-5H3/q+1
InChIKeyWZXADFPHJWJKIA-UHFFFAOYSA-N
XLogP4.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-fluoroethyl)-5-methoxy-N,9,9,12-tetramethyl-9-azoniatricyclo[8.6.0.02,8]hexadeca-1(16),2(8),4,6-tetraen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-5-methoxy-N,9,9,12-tetramethyl-9-azoniatricyclo[8.6.0.02,8]hexadeca-1(16),2(8),4,6-tetraen-13-amine?
The IUPAC name of N-(2-fluoroethyl)-5-methoxy-N,9,9,12-tetramethyl-9-azoniatricyclo[8.6.0.02,8]hexadeca-1(16),2(8),4,6-tetraen-13-amine (CID 123586545) is N-(2-fluoroethyl)-5-methoxy-N,9,9,12-tetramethyl-9-azoniatricyclo[8.6.0.02,8]hexadeca-1(16),2(8),4,6-tetraen-13-amine.
What is the SMILES notation for N-(2-fluoroethyl)-5-methoxy-N,9,9,12-tetramethyl-9-azoniatricyclo[8.6.0.02,8]hexadeca-1(16),2(8),4,6-tetraen-13-amine?
The canonical SMILES for N-(2-fluoroethyl)-5-methoxy-N,9,9,12-tetramethyl-9-azoniatricyclo[8.6.0.02,8]hexadeca-1(16),2(8),4,6-tetraen-13-amine is COC1=CCC2=C(C=C1)[N+](C)(C)C1CC(C)C(N(C)CCF)CCC=C21.
What is the InChIKey of N-(2-fluoroethyl)-5-methoxy-N,9,9,12-tetramethyl-9-azoniatricyclo[8.6.0.02,8]hexadeca-1(16),2(8),4,6-tetraen-13-amine?
The InChIKey is WZXADFPHJWJKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN2O/c1-16-15-22-18(7-6-8-20(16)24(2)14-13-23)19-11-9-17(26-5)10-12-21(19)25(22,3)4/h7,9-10,12,16,20,22H,6,8,11,13-15H2,1-5H3/q+1.
What are the key properties of N-(2-fluoroethyl)-5-methoxy-N,9,9,12-tetramethyl-9-azoniatricyclo[8.6.0.02,8]hexadeca-1(16),2(8),4,6-tetraen-13-amine?
N-(2-fluoroethyl)-5-methoxy-N,9,9,12-tetramethyl-9-azoniatricyclo[8.6.0.02,8]hexadeca-1(16),2(8),4,6-tetraen-13-amine has a molecular weight of 361.53 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-5-methoxy-N,9,9,12-tetramethyl-9-azoniatricyclo[8.6.0.02,8]hexadeca-1(16),2(8),4,6-tetraen-13-amine is sourced from PubChem (CID 123586545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).