4-methoxy-6,6-dimethyl-5-[1-(2-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

C21H24N5O3+ — CID 3372054

IUPAC4-methoxy-6,6-dimethyl-5-[1-(2-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCOc1c2c(cc3c1C(c1nnnn1-c1ccccc1C)[N+](C)(C)CC3)OCO2
InChIInChI=1S/C21H24N5O3/c1-13-7-5-6-8-15(13)25-21(22-23-24-25)18-17-14(9-10-26(18,2)3)11-16-19(20(17)27-4)29-12-28-16/h5-8,11,18H,9-10,12H2,1-4H3/q+1
InChIKeyICOOAUNJYSUQIF-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.43
Rot. Bonds3

About 4-methoxy-6,6-dimethyl-5-[1-(2-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

4-methoxy-6,6-dimethyl-5-[1-(2-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (PubChem CID 3372054) has the molecular formula C21H24N5O3+ and a molecular weight of 394.46 g/mol. Its IUPAC name is 4-methoxy-6,6-dimethyl-5-[1-(2-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

Molecular Properties

Compound Name4-methoxy-6,6-dimethyl-5-[1-(2-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
PubChem CID3372054
Molecular FormulaC21H24N5O3+
Molecular Weight394.46 g/mol
Exact Mass394.19
IUPAC Name4-methoxy-6,6-dimethyl-5-[1-(2-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCOc1c2c(cc3c1C(c1nnnn1-c1ccccc1C)[N+](C)(C)CC3)OCO2
InChIInChI=1S/C21H24N5O3/c1-13-7-5-6-8-15(13)25-21(22-23-24-25)18-17-14(9-10-26(18,2)3)11-16-19(20(17)27-4)29-12-28-16/h5-8,11,18H,9-10,12H2,1-4H3/q+1
InChIKeyICOOAUNJYSUQIF-UHFFFAOYSA-N
XLogP2.43
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-methoxy-6,6-dimethyl-5-[1-(2-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The IUPAC name of 4-methoxy-6,6-dimethyl-5-[1-(2-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (CID 3372054) is 4-methoxy-6,6-dimethyl-5-[1-(2-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.
What is the SMILES notation for 4-methoxy-6,6-dimethyl-5-[1-(2-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The canonical SMILES for 4-methoxy-6,6-dimethyl-5-[1-(2-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is COc1c2c(cc3c1C(c1nnnn1-c1ccccc1C)[N+](C)(C)CC3)OCO2.
What is the InChIKey of 4-methoxy-6,6-dimethyl-5-[1-(2-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The InChIKey is ICOOAUNJYSUQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N5O3/c1-13-7-5-6-8-15(13)25-21(22-23-24-25)18-17-14(9-10-26(18,2)3)11-16-19(20(17)27-4)29-12-28-16/h5-8,11,18H,9-10,12H2,1-4H3/q+1.
What are the key properties of 4-methoxy-6,6-dimethyl-5-[1-(2-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
4-methoxy-6,6-dimethyl-5-[1-(2-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium has a molecular weight of 394.46 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6,6-dimethyl-5-[1-(2-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is sourced from PubChem (CID 3372054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).