(7,8-dimethoxy-5-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)-trimethylazanium

C21H28NO2+ — CID 134488088

IUPAC(7,8-dimethoxy-5-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)-trimethylazanium
SMILESCOc1cc(-c2ccccc2)c2c(c1OC)CC([N+](C)(C)C)CC2
InChIInChI=1S/C21H28NO2/c1-22(2,3)16-11-12-17-18(15-9-7-6-8-10-15)14-20(23-4)21(24-5)19(17)13-16/h6-10,14,16H,11-13H2,1-5H3/q+1
InChIKeyXGUCBCTZNBIJEU-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.93
Rot. Bonds4

About (7,8-dimethoxy-5-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)-trimethylazanium

(7,8-dimethoxy-5-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)-trimethylazanium (PubChem CID 134488088) has the molecular formula C21H28NO2+ and a molecular weight of 326.46 g/mol. Its IUPAC name is (7,8-dimethoxy-5-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)-trimethylazanium.

Molecular Properties

Compound Name(7,8-dimethoxy-5-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)-trimethylazanium
PubChem CID134488088
Molecular FormulaC21H28NO2+
Molecular Weight326.46 g/mol
Exact Mass326.21
IUPAC Name(7,8-dimethoxy-5-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)-trimethylazanium
SMILESCOc1cc(-c2ccccc2)c2c(c1OC)CC([N+](C)(C)C)CC2
InChIInChI=1S/C21H28NO2/c1-22(2,3)16-11-12-17-18(15-9-7-6-8-10-15)14-20(23-4)21(24-5)19(17)13-16/h6-10,14,16H,11-13H2,1-5H3/q+1
InChIKeyXGUCBCTZNBIJEU-UHFFFAOYSA-N
XLogP3.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
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 (7,8-dimethoxy-5-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)-trimethylazanium?
The IUPAC name of (7,8-dimethoxy-5-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)-trimethylazanium (CID 134488088) is (7,8-dimethoxy-5-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)-trimethylazanium.
What is the SMILES notation for (7,8-dimethoxy-5-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)-trimethylazanium?
The canonical SMILES for (7,8-dimethoxy-5-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)-trimethylazanium is COc1cc(-c2ccccc2)c2c(c1OC)CC([N+](C)(C)C)CC2.
What is the InChIKey of (7,8-dimethoxy-5-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)-trimethylazanium?
The InChIKey is XGUCBCTZNBIJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NO2/c1-22(2,3)16-11-12-17-18(15-9-7-6-8-10-15)14-20(23-4)21(24-5)19(17)13-16/h6-10,14,16H,11-13H2,1-5H3/q+1.
What are the key properties of (7,8-dimethoxy-5-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)-trimethylazanium?
(7,8-dimethoxy-5-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)-trimethylazanium has a molecular weight of 326.46 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethoxy-5-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)-trimethylazanium is sourced from PubChem (CID 134488088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).