1,4-dimethylanthracene-9,10-dicarbaldehyde;dihydrochloride

C18H16Cl2O2 — CID 23471446

IUPAC1,4-dimethylanthracene-9,10-dicarbaldehyde;dihydrochloride
SMILESCc1ccc(C)c2c(C=O)c3ccccc3c(C=O)c12.Cl.Cl
InChIInChI=1S/C18H14O2.2ClH/c1-11-7-8-12(2)18-16(10-20)14-6-4-3-5-13(14)15(9-19)17(11)18;;/h3-10H,1-2H3;2*1H
InChIKeySXCJVHHMOMCOFH-UHFFFAOYSA-N
MW335.23 g/mol
LogP5.08
Rot. Bonds2

About 1,4-dimethylanthracene-9,10-dicarbaldehyde;dihydrochloride

1,4-dimethylanthracene-9,10-dicarbaldehyde;dihydrochloride (PubChem CID 23471446) has the molecular formula C18H16Cl2O2 and a molecular weight of 335.23 g/mol. Its IUPAC name is 1,4-dimethylanthracene-9,10-dicarbaldehyde;dihydrochloride.

Molecular Properties

Compound Name1,4-dimethylanthracene-9,10-dicarbaldehyde;dihydrochloride
PubChem CID23471446
Molecular FormulaC18H16Cl2O2
Molecular Weight335.23 g/mol
Exact Mass334.05
IUPAC Name1,4-dimethylanthracene-9,10-dicarbaldehyde;dihydrochloride
SMILESCc1ccc(C)c2c(C=O)c3ccccc3c(C=O)c12.Cl.Cl
InChIInChI=1S/C18H14O2.2ClH/c1-11-7-8-12(2)18-16(10-20)14-6-4-3-5-13(14)15(9-19)17(11)18;;/h3-10H,1-2H3;2*1H
InChIKeySXCJVHHMOMCOFH-UHFFFAOYSA-N
XLogP5.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.23
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylanthracene-9,10-dicarbaldehyde;dihydrochloride?
The IUPAC name of 1,4-dimethylanthracene-9,10-dicarbaldehyde;dihydrochloride (CID 23471446) is 1,4-dimethylanthracene-9,10-dicarbaldehyde;dihydrochloride.
What is the SMILES notation for 1,4-dimethylanthracene-9,10-dicarbaldehyde;dihydrochloride?
The canonical SMILES for 1,4-dimethylanthracene-9,10-dicarbaldehyde;dihydrochloride is Cc1ccc(C)c2c(C=O)c3ccccc3c(C=O)c12.Cl.Cl.
What is the InChIKey of 1,4-dimethylanthracene-9,10-dicarbaldehyde;dihydrochloride?
The InChIKey is SXCJVHHMOMCOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2.2ClH/c1-11-7-8-12(2)18-16(10-20)14-6-4-3-5-13(14)15(9-19)17(11)18;;/h3-10H,1-2H3;2*1H.
What are the key properties of 1,4-dimethylanthracene-9,10-dicarbaldehyde;dihydrochloride?
1,4-dimethylanthracene-9,10-dicarbaldehyde;dihydrochloride has a molecular weight of 335.23 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylanthracene-9,10-dicarbaldehyde;dihydrochloride is sourced from PubChem (CID 23471446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).