(Z)-N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]benzenecarboximidate

C27H26N2O5 — CID 134913406

IUPAC(Z)-N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]benzenecarboximidate
SMILESCOc1ccc(-c2c3cc(OC)c(OC)cc3cc(C)[n+]2/N=C(\[O-])c2ccccc2)cc1OC
InChIInChI=1S/C27H26N2O5/c1-17-13-20-15-24(33-4)25(34-5)16-21(20)26(19-11-12-22(31-2)23(14-19)32-3)29(17)28-27(30)18-9-7-6-8-10-18/h6-16H,1-5H3
InChIKeyVRTBKWSQFDJGNY-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.71
Rot. Bonds7

About (Z)-N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]benzenecarboximidate

(Z)-N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]benzenecarboximidate (PubChem CID 134913406) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (Z)-N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]benzenecarboximidate.

Molecular Properties

Compound Name(Z)-N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]benzenecarboximidate
PubChem CID134913406
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(Z)-N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]benzenecarboximidate
SMILESCOc1ccc(-c2c3cc(OC)c(OC)cc3cc(C)[n+]2/N=C(\[O-])c2ccccc2)cc1OC
InChIInChI=1S/C27H26N2O5/c1-17-13-20-15-24(33-4)25(34-5)16-21(20)26(19-11-12-22(31-2)23(14-19)32-3)29(17)28-27(30)18-9-7-6-8-10-18/h6-16H,1-5H3
InChIKeyVRTBKWSQFDJGNY-UHFFFAOYSA-N
XLogP3.71
TPSA76.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]benzenecarboximidate?
The IUPAC name of (Z)-N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]benzenecarboximidate (CID 134913406) is (Z)-N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]benzenecarboximidate.
What is the SMILES notation for (Z)-N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]benzenecarboximidate?
The canonical SMILES for (Z)-N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]benzenecarboximidate is COc1ccc(-c2c3cc(OC)c(OC)cc3cc(C)[n+]2/N=C(\[O-])c2ccccc2)cc1OC.
What is the InChIKey of (Z)-N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]benzenecarboximidate?
The InChIKey is VRTBKWSQFDJGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-17-13-20-15-24(33-4)25(34-5)16-21(20)26(19-11-12-22(31-2)23(14-19)32-3)29(17)28-27(30)18-9-7-6-8-10-18/h6-16H,1-5H3.
What are the key properties of (Z)-N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]benzenecarboximidate?
(Z)-N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]benzenecarboximidate has a molecular weight of 458.51 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]benzenecarboximidate is sourced from PubChem (CID 134913406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).