hydron;1-(methylamino)-4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione;sulfate

C22H24N4O6S — CID 18769524

IUPAChydron;1-(methylamino)-4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione;sulfate
SMILESCNc1ccc(NCCCn2cc[n+](C)c2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])[O-].[H+]
InChIInChI=1S/C22H22N4O2.H2O4S/c1-23-17-8-9-18(24-10-5-11-26-13-12-25(2)14-26)20-19(17)21(27)15-6-3-4-7-16(15)22(20)28;1-5(2,3)4/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H-,23,24,27,28);(H2,1,2,3,4)
InChIKeyRGMYLQMAZUMIKH-UHFFFAOYSA-N
MW472.52 g/mol
LogP1.41
Rot. Bonds6

About hydron;1-(methylamino)-4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione;sulfate

hydron;1-(methylamino)-4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione;sulfate (PubChem CID 18769524) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is hydron;1-(methylamino)-4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione;sulfate.

Molecular Properties

Compound Namehydron;1-(methylamino)-4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione;sulfate
PubChem CID18769524
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Namehydron;1-(methylamino)-4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione;sulfate
SMILESCNc1ccc(NCCCn2cc[n+](C)c2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])[O-].[H+]
InChIInChI=1S/C22H22N4O2.H2O4S/c1-23-17-8-9-18(24-10-5-11-26-13-12-25(2)14-26)20-19(17)21(27)15-6-3-4-7-16(15)22(20)28;1-5(2,3)4/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H-,23,24,27,28);(H2,1,2,3,4)
InChIKeyRGMYLQMAZUMIKH-UHFFFAOYSA-N
XLogP1.41
TPSA147.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydron;1-(methylamino)-4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione;sulfate?
The IUPAC name of hydron;1-(methylamino)-4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione;sulfate (CID 18769524) is hydron;1-(methylamino)-4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione;sulfate.
What is the SMILES notation for hydron;1-(methylamino)-4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione;sulfate?
The canonical SMILES for hydron;1-(methylamino)-4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione;sulfate is CNc1ccc(NCCCn2cc[n+](C)c2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])[O-].[H+].
What is the InChIKey of hydron;1-(methylamino)-4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione;sulfate?
The InChIKey is RGMYLQMAZUMIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2.H2O4S/c1-23-17-8-9-18(24-10-5-11-26-13-12-25(2)14-26)20-19(17)21(27)15-6-3-4-7-16(15)22(20)28;1-5(2,3)4/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H-,23,24,27,28);(H2,1,2,3,4).
What are the key properties of hydron;1-(methylamino)-4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione;sulfate?
hydron;1-(methylamino)-4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione;sulfate has a molecular weight of 472.52 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;1-(methylamino)-4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione;sulfate is sourced from PubChem (CID 18769524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).