3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diamine;dihydrochloride

C18H24Cl2N2O4 — CID 24854280

IUPAC3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diamine;dihydrochloride
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(N)c1N.Cl.Cl
InChIInChI=1S/C18H22N2O4.2ClH/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3;;/h5-10H,19-20H2,1-4H3;2*1H/b6-5-;;
InChIKeyBVTLAOJTURQVOP-XNOMRPDFSA-N
MW403.31 g/mol
LogP3.90
Rot. Bonds6

About 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diamine;dihydrochloride

3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diamine;dihydrochloride (PubChem CID 24854280) has the molecular formula C18H24Cl2N2O4 and a molecular weight of 403.31 g/mol. Its IUPAC name is 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Name3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diamine;dihydrochloride
PubChem CID24854280
Molecular FormulaC18H24Cl2N2O4
Molecular Weight403.31 g/mol
Exact Mass402.11
IUPAC Name3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diamine;dihydrochloride
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(N)c1N.Cl.Cl
InChIInChI=1S/C18H22N2O4.2ClH/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3;;/h5-10H,19-20H2,1-4H3;2*1H/b6-5-;;
InChIKeyBVTLAOJTURQVOP-XNOMRPDFSA-N
XLogP3.90
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diamine;dihydrochloride?
The IUPAC name of 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diamine;dihydrochloride (CID 24854280) is 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diamine;dihydrochloride.
What is the SMILES notation for 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diamine;dihydrochloride?
The canonical SMILES for 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diamine;dihydrochloride is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(N)c1N.Cl.Cl.
What is the InChIKey of 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diamine;dihydrochloride?
The InChIKey is BVTLAOJTURQVOP-XNOMRPDFSA-N. The full InChI is InChI=1S/C18H22N2O4.2ClH/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3;;/h5-10H,19-20H2,1-4H3;2*1H/b6-5-;;.
What are the key properties of 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diamine;dihydrochloride?
3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diamine;dihydrochloride has a molecular weight of 403.31 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diamine;dihydrochloride is sourced from PubChem (CID 24854280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).