3-Methyl-8-(pentyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(pentyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol

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Basic information

CAS: 5422-60-6
Standard SMILES: CCCCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCCCC)c4c3O)c(O)c12
InChIKey: BBVAWKRITDKJPY-UHFFFAOYSA-N
Molecular formula: C40H52N2O6
Average molar mass: 656.8 g/mol
Monoisotopic mass: 656.38253738

Names & identifiers

Preferred name: 3-Methyl-8-(pentyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(pentyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol
IUPAC: 3-methyl-8-(pentyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(pentyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol

Names & synonyms

NSC119815422-60-6CHEMBL1964518DTXSID80442308NSC-11981(8E,8'E)-1,1',6,6'-Tetrahydroxy-3,3'-dimethyl-8,8'-bis[(pentylamino)methylidene]-5,5'-di(propan-2-yl)[2,2'-binaphthalene]-7,7'(8H,8'H)-dione

Database identifiers

CAS: 5422-60-6
PubChem CID: 223889
DTXSID: DTXSID80442308
ChEMBL: CHEMBL1964518

Properties

Computed structural properties

XLogP: 9.6
Topological polar surface area: 146 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 8
Rotatable bonds: 13
Heavy atoms: 48
Formal charge: 0
Complexity: 957

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