1,8-dihexoxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione

C30H36N2O4 — CID 24864983

IUPAC1,8-dihexoxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione
SMILESCCCCCCOc1cccc2c1C(=O)c1c(OCCCCCC)cc(Cn3ccnc3)cc1C2=O
InChIInChI=1S/C30H36N2O4/c1-3-5-7-9-16-35-25-13-11-12-23-27(25)30(34)28-24(29(23)33)18-22(20-32-15-14-31-21-32)19-26(28)36-17-10-8-6-4-2/h11-15,18-19,21H,3-10,16-17,20H2,1-2H3
InChIKeyMYNWSRCWNLNUBH-UHFFFAOYSA-N
MW488.63 g/mol
LogP6.62
Rot. Bonds14

About 1,8-dihexoxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione

1,8-dihexoxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione (PubChem CID 24864983) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is 1,8-dihexoxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihexoxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione
PubChem CID24864983
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name1,8-dihexoxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione
SMILESCCCCCCOc1cccc2c1C(=O)c1c(OCCCCCC)cc(Cn3ccnc3)cc1C2=O
InChIInChI=1S/C30H36N2O4/c1-3-5-7-9-16-35-25-13-11-12-23-27(25)30(34)28-24(29(23)33)18-22(20-32-15-14-31-21-32)19-26(28)36-17-10-8-6-4-2/h11-15,18-19,21H,3-10,16-17,20H2,1-2H3
InChIKeyMYNWSRCWNLNUBH-UHFFFAOYSA-N
XLogP6.62
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-dihexoxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione?
The IUPAC name of 1,8-dihexoxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione (CID 24864983) is 1,8-dihexoxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione.
What is the SMILES notation for 1,8-dihexoxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione?
The canonical SMILES for 1,8-dihexoxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione is CCCCCCOc1cccc2c1C(=O)c1c(OCCCCCC)cc(Cn3ccnc3)cc1C2=O.
What is the InChIKey of 1,8-dihexoxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione?
The InChIKey is MYNWSRCWNLNUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-3-5-7-9-16-35-25-13-11-12-23-27(25)30(34)28-24(29(23)33)18-22(20-32-15-14-31-21-32)19-26(28)36-17-10-8-6-4-2/h11-15,18-19,21H,3-10,16-17,20H2,1-2H3.
What are the key properties of 1,8-dihexoxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione?
1,8-dihexoxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione has a molecular weight of 488.63 g/mol, XLogP of 6.62, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihexoxy-3-(imidazol-1-ylmethyl)anthracene-9,10-dione is sourced from PubChem (CID 24864983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).