10-hydroxy-1-methylimino-4-[3-(trimethylazaniumyl)propylimino]anthracen-9-olate;hydrate

C21H27N3O3 — CID 170841160

IUPAC10-hydroxy-1-methylimino-4-[3-(trimethylazaniumyl)propylimino]anthracen-9-olate;hydrate
SMILESC/N=C1\C=C/C(=N\CCC[N+](C)(C)C)c2c1c([O-])c1ccccc1c2O.O
InChIInChI=1S/C21H25N3O2.H2O/c1-22-16-10-11-17(23-12-7-13-24(2,3)4)19-18(16)20(25)14-8-5-6-9-15(14)21(19)26;/h5-6,8-11H,7,12-13H2,1-4H3,(H-,22,23,25,26);1H2
InChIKeySNSOEOKMOHRSAA-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.67
Rot. Bonds4

About 10-hydroxy-1-methylimino-4-[3-(trimethylazaniumyl)propylimino]anthracen-9-olate;hydrate

10-hydroxy-1-methylimino-4-[3-(trimethylazaniumyl)propylimino]anthracen-9-olate;hydrate (PubChem CID 170841160) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 10-hydroxy-1-methylimino-4-[3-(trimethylazaniumyl)propylimino]anthracen-9-olate;hydrate.

Molecular Properties

Compound Name10-hydroxy-1-methylimino-4-[3-(trimethylazaniumyl)propylimino]anthracen-9-olate;hydrate
PubChem CID170841160
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name10-hydroxy-1-methylimino-4-[3-(trimethylazaniumyl)propylimino]anthracen-9-olate;hydrate
SMILESC/N=C1\C=C/C(=N\CCC[N+](C)(C)C)c2c1c([O-])c1ccccc1c2O.O
InChIInChI=1S/C21H25N3O2.H2O/c1-22-16-10-11-17(23-12-7-13-24(2,3)4)19-18(16)20(25)14-8-5-6-9-15(14)21(19)26;/h5-6,8-11H,7,12-13H2,1-4H3,(H-,22,23,25,26);1H2
InChIKeySNSOEOKMOHRSAA-UHFFFAOYSA-N
XLogP1.67
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-1-methylimino-4-[3-(trimethylazaniumyl)propylimino]anthracen-9-olate;hydrate?
The IUPAC name of 10-hydroxy-1-methylimino-4-[3-(trimethylazaniumyl)propylimino]anthracen-9-olate;hydrate (CID 170841160) is 10-hydroxy-1-methylimino-4-[3-(trimethylazaniumyl)propylimino]anthracen-9-olate;hydrate.
What is the SMILES notation for 10-hydroxy-1-methylimino-4-[3-(trimethylazaniumyl)propylimino]anthracen-9-olate;hydrate?
The canonical SMILES for 10-hydroxy-1-methylimino-4-[3-(trimethylazaniumyl)propylimino]anthracen-9-olate;hydrate is C/N=C1\C=C/C(=N\CCC[N+](C)(C)C)c2c1c([O-])c1ccccc1c2O.O.
What is the InChIKey of 10-hydroxy-1-methylimino-4-[3-(trimethylazaniumyl)propylimino]anthracen-9-olate;hydrate?
The InChIKey is SNSOEOKMOHRSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.H2O/c1-22-16-10-11-17(23-12-7-13-24(2,3)4)19-18(16)20(25)14-8-5-6-9-15(14)21(19)26;/h5-6,8-11H,7,12-13H2,1-4H3,(H-,22,23,25,26);1H2.
What are the key properties of 10-hydroxy-1-methylimino-4-[3-(trimethylazaniumyl)propylimino]anthracen-9-olate;hydrate?
10-hydroxy-1-methylimino-4-[3-(trimethylazaniumyl)propylimino]anthracen-9-olate;hydrate has a molecular weight of 369.47 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-1-methylimino-4-[3-(trimethylazaniumyl)propylimino]anthracen-9-olate;hydrate is sourced from PubChem (CID 170841160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).