5,6,8,9-tetramethoxy-N-methyl-12H-benzo[a]heptalen-7-imine

C21H23NO4 — CID 123511555

IUPAC5,6,8,9-tetramethoxy-N-methyl-12H-benzo[a]heptalen-7-imine
SMILESC/N=c1\c(OC)c(OC)c2ccccc2c2c1C(OC)=C(OC)C=CC2
InChIInChI=1S/C21H23NO4/c1-22-18-17-14(11-8-12-16(23-2)20(17)25-4)13-9-6-7-10-15(13)19(24-3)21(18)26-5/h6-10,12H,11H2,1-5H3/b22-18-
InChIKeySBDYWQANRAHELP-PYCFMQQDSA-N
MW353.42 g/mol
LogP3.46
Rot. Bonds4

About 5,6,8,9-tetramethoxy-N-methyl-12H-benzo[a]heptalen-7-imine

5,6,8,9-tetramethoxy-N-methyl-12H-benzo[a]heptalen-7-imine (PubChem CID 123511555) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 5,6,8,9-tetramethoxy-N-methyl-12H-benzo[a]heptalen-7-imine.

Molecular Properties

Compound Name5,6,8,9-tetramethoxy-N-methyl-12H-benzo[a]heptalen-7-imine
PubChem CID123511555
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name5,6,8,9-tetramethoxy-N-methyl-12H-benzo[a]heptalen-7-imine
SMILESC/N=c1\c(OC)c(OC)c2ccccc2c2c1C(OC)=C(OC)C=CC2
InChIInChI=1S/C21H23NO4/c1-22-18-17-14(11-8-12-16(23-2)20(17)25-4)13-9-6-7-10-15(13)19(24-3)21(18)26-5/h6-10,12H,11H2,1-5H3/b22-18-
InChIKeySBDYWQANRAHELP-PYCFMQQDSA-N
XLogP3.46
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6,8,9-tetramethoxy-N-methyl-12H-benzo[a]heptalen-7-imine?
The IUPAC name of 5,6,8,9-tetramethoxy-N-methyl-12H-benzo[a]heptalen-7-imine (CID 123511555) is 5,6,8,9-tetramethoxy-N-methyl-12H-benzo[a]heptalen-7-imine.
What is the SMILES notation for 5,6,8,9-tetramethoxy-N-methyl-12H-benzo[a]heptalen-7-imine?
The canonical SMILES for 5,6,8,9-tetramethoxy-N-methyl-12H-benzo[a]heptalen-7-imine is C/N=c1\c(OC)c(OC)c2ccccc2c2c1C(OC)=C(OC)C=CC2.
What is the InChIKey of 5,6,8,9-tetramethoxy-N-methyl-12H-benzo[a]heptalen-7-imine?
The InChIKey is SBDYWQANRAHELP-PYCFMQQDSA-N. The full InChI is InChI=1S/C21H23NO4/c1-22-18-17-14(11-8-12-16(23-2)20(17)25-4)13-9-6-7-10-15(13)19(24-3)21(18)26-5/h6-10,12H,11H2,1-5H3/b22-18-.
What are the key properties of 5,6,8,9-tetramethoxy-N-methyl-12H-benzo[a]heptalen-7-imine?
5,6,8,9-tetramethoxy-N-methyl-12H-benzo[a]heptalen-7-imine has a molecular weight of 353.42 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,8,9-tetramethoxy-N-methyl-12H-benzo[a]heptalen-7-imine is sourced from PubChem (CID 123511555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).