(1R,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-prop-2-enyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium

C17H23ClNO2+ — CID 14867731

IUPAC(1R,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-prop-2-enyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium
SMILESC=CC[N+]12CCc3cc(OC)c(OC)cc3[C@H]1[C@H](CCl)C2
InChIInChI=1S/C17H23ClNO2/c1-4-6-19-7-5-12-8-15(20-2)16(21-3)9-14(12)17(19)13(10-18)11-19/h4,8-9,13,17H,1,5-7,10-11H2,2-3H3/q+1/t13-,17-,19?/m1/s1
InChIKeyPPRBSFQOUWRHNB-BZSPAODLSA-N
MW308.83 g/mol
LogP3.17
Rot. Bonds5

About (1R,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-prop-2-enyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium

(1R,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-prop-2-enyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium (PubChem CID 14867731) has the molecular formula C17H23ClNO2+ and a molecular weight of 308.83 g/mol. Its IUPAC name is (1R,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-prop-2-enyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium.

Molecular Properties

Compound Name(1R,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-prop-2-enyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium
PubChem CID14867731
Molecular FormulaC17H23ClNO2+
Molecular Weight308.83 g/mol
Exact Mass308.14
IUPAC Name(1R,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-prop-2-enyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium
SMILESC=CC[N+]12CCc3cc(OC)c(OC)cc3[C@H]1[C@H](CCl)C2
InChIInChI=1S/C17H23ClNO2/c1-4-6-19-7-5-12-8-15(20-2)16(21-3)9-14(12)17(19)13(10-18)11-19/h4,8-9,13,17H,1,5-7,10-11H2,2-3H3/q+1/t13-,17-,19?/m1/s1
InChIKeyPPRBSFQOUWRHNB-BZSPAODLSA-N
XLogP3.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 (1R,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-prop-2-enyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium?
The IUPAC name of (1R,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-prop-2-enyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium (CID 14867731) is (1R,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-prop-2-enyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium.
What is the SMILES notation for (1R,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-prop-2-enyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium?
The canonical SMILES for (1R,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-prop-2-enyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium is C=CC[N+]12CCc3cc(OC)c(OC)cc3[C@H]1[C@H](CCl)C2.
What is the InChIKey of (1R,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-prop-2-enyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium?
The InChIKey is PPRBSFQOUWRHNB-BZSPAODLSA-N. The full InChI is InChI=1S/C17H23ClNO2/c1-4-6-19-7-5-12-8-15(20-2)16(21-3)9-14(12)17(19)13(10-18)11-19/h4,8-9,13,17H,1,5-7,10-11H2,2-3H3/q+1/t13-,17-,19?/m1/s1.
What are the key properties of (1R,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-prop-2-enyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium?
(1R,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-prop-2-enyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium has a molecular weight of 308.83 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-prop-2-enyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium is sourced from PubChem (CID 14867731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).