4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]methoxy]butyl-trimethylazanium

C22H34NO+ — CID 58301048

IUPAC4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]methoxy]butyl-trimethylazanium
SMILESC[N+](C)(C)CCCCOCc1ccc(CC2CC3C=CC2C3)cc1
InChIInChI=1S/C22H34NO/c1-23(2,3)12-4-5-13-24-17-19-8-6-18(7-9-19)14-22-16-20-10-11-21(22)15-20/h6-11,20-22H,4-5,12-17H2,1-3H3/q+1
InChIKeyNTNVYPAOKDRJSD-UHFFFAOYSA-N
MW328.52 g/mol
LogP4.44
Rot. Bonds9

About 4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]methoxy]butyl-trimethylazanium

4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]methoxy]butyl-trimethylazanium (PubChem CID 58301048) has the molecular formula C22H34NO+ and a molecular weight of 328.52 g/mol. Its IUPAC name is 4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]methoxy]butyl-trimethylazanium.

Molecular Properties

Compound Name4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]methoxy]butyl-trimethylazanium
PubChem CID58301048
Molecular FormulaC22H34NO+
Molecular Weight328.52 g/mol
Exact Mass328.26
IUPAC Name4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]methoxy]butyl-trimethylazanium
SMILESC[N+](C)(C)CCCCOCc1ccc(CC2CC3C=CC2C3)cc1
InChIInChI=1S/C22H34NO/c1-23(2,3)12-4-5-13-24-17-19-8-6-18(7-9-19)14-22-16-20-10-11-21(22)15-20/h6-11,20-22H,4-5,12-17H2,1-3H3/q+1
InChIKeyNTNVYPAOKDRJSD-UHFFFAOYSA-N
XLogP4.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]methoxy]butyl-trimethylazanium?
The IUPAC name of 4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]methoxy]butyl-trimethylazanium (CID 58301048) is 4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]methoxy]butyl-trimethylazanium.
What is the SMILES notation for 4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]methoxy]butyl-trimethylazanium?
The canonical SMILES for 4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]methoxy]butyl-trimethylazanium is C[N+](C)(C)CCCCOCc1ccc(CC2CC3C=CC2C3)cc1.
What is the InChIKey of 4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]methoxy]butyl-trimethylazanium?
The InChIKey is NTNVYPAOKDRJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34NO/c1-23(2,3)12-4-5-13-24-17-19-8-6-18(7-9-19)14-22-16-20-10-11-21(22)15-20/h6-11,20-22H,4-5,12-17H2,1-3H3/q+1.
What are the key properties of 4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]methoxy]butyl-trimethylazanium?
4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]methoxy]butyl-trimethylazanium has a molecular weight of 328.52 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)phenyl]methoxy]butyl-trimethylazanium is sourced from PubChem (CID 58301048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).