2-(5-cyclopropyl-6,7-dimethoxynaphthalen-2-yl)-1,4-dimethylpyridin-1-ium

C22H24NO2+ — CID 123528332

IUPAC2-(5-cyclopropyl-6,7-dimethoxynaphthalen-2-yl)-1,4-dimethylpyridin-1-ium
SMILESCOc1cc2cc(-c3cc(C)cc[n+]3C)ccc2c(C2CC2)c1OC
InChIInChI=1S/C22H24NO2/c1-14-9-10-23(2)19(11-14)16-7-8-18-17(12-16)13-20(24-3)22(25-4)21(18)15-5-6-15/h7-13,15H,5-6H2,1-4H3/q+1
InChIKeyVBLNTPBUNOGNNQ-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.53
Rot. Bonds4

About 2-(5-cyclopropyl-6,7-dimethoxynaphthalen-2-yl)-1,4-dimethylpyridin-1-ium

2-(5-cyclopropyl-6,7-dimethoxynaphthalen-2-yl)-1,4-dimethylpyridin-1-ium (PubChem CID 123528332) has the molecular formula C22H24NO2+ and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-(5-cyclopropyl-6,7-dimethoxynaphthalen-2-yl)-1,4-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(5-cyclopropyl-6,7-dimethoxynaphthalen-2-yl)-1,4-dimethylpyridin-1-ium
PubChem CID123528332
Molecular FormulaC22H24NO2+
Molecular Weight334.44 g/mol
Exact Mass334.18
IUPAC Name2-(5-cyclopropyl-6,7-dimethoxynaphthalen-2-yl)-1,4-dimethylpyridin-1-ium
SMILESCOc1cc2cc(-c3cc(C)cc[n+]3C)ccc2c(C2CC2)c1OC
InChIInChI=1S/C22H24NO2/c1-14-9-10-23(2)19(11-14)16-7-8-18-17(12-16)13-20(24-3)22(25-4)21(18)15-5-6-15/h7-13,15H,5-6H2,1-4H3/q+1
InChIKeyVBLNTPBUNOGNNQ-UHFFFAOYSA-N
XLogP4.53
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopropyl-6,7-dimethoxynaphthalen-2-yl)-1,4-dimethylpyridin-1-ium?
The IUPAC name of 2-(5-cyclopropyl-6,7-dimethoxynaphthalen-2-yl)-1,4-dimethylpyridin-1-ium (CID 123528332) is 2-(5-cyclopropyl-6,7-dimethoxynaphthalen-2-yl)-1,4-dimethylpyridin-1-ium.
What is the SMILES notation for 2-(5-cyclopropyl-6,7-dimethoxynaphthalen-2-yl)-1,4-dimethylpyridin-1-ium?
The canonical SMILES for 2-(5-cyclopropyl-6,7-dimethoxynaphthalen-2-yl)-1,4-dimethylpyridin-1-ium is COc1cc2cc(-c3cc(C)cc[n+]3C)ccc2c(C2CC2)c1OC.
What is the InChIKey of 2-(5-cyclopropyl-6,7-dimethoxynaphthalen-2-yl)-1,4-dimethylpyridin-1-ium?
The InChIKey is VBLNTPBUNOGNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24NO2/c1-14-9-10-23(2)19(11-14)16-7-8-18-17(12-16)13-20(24-3)22(25-4)21(18)15-5-6-15/h7-13,15H,5-6H2,1-4H3/q+1.
What are the key properties of 2-(5-cyclopropyl-6,7-dimethoxynaphthalen-2-yl)-1,4-dimethylpyridin-1-ium?
2-(5-cyclopropyl-6,7-dimethoxynaphthalen-2-yl)-1,4-dimethylpyridin-1-ium has a molecular weight of 334.44 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-6,7-dimethoxynaphthalen-2-yl)-1,4-dimethylpyridin-1-ium is sourced from PubChem (CID 123528332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).