2-amino-1-methyl-1,5-dihydroimidazol-1-ium-4-one;2-(5-hydroxy-1H-indol-3-yl)ethylazanium;sulfate

C14H21N5O6S — CID 13781

IUPAC2-amino-1-methyl-1,5-dihydroimidazol-1-ium-4-one;2-(5-hydroxy-1H-indol-3-yl)ethylazanium;sulfate
SMILESC[NH+]1CC(=O)N=C1N.O=S(=O)([O-])[O-].[NH3+]CCc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C10H12N2O.C4H7N3O.H2O4S/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-7-2-3(8)6-4(7)5;1-5(2,3)4/h1-2,5-6,12-13H,3-4,11H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4)
InChIKeyWFZKRNIMSVDNBU-UHFFFAOYSA-N
MW387.42 g/mol
LogP-3.32
Rot. Bonds2

About 2-amino-1-methyl-1,5-dihydroimidazol-1-ium-4-one;2-(5-hydroxy-1H-indol-3-yl)ethylazanium;sulfate

2-amino-1-methyl-1,5-dihydroimidazol-1-ium-4-one;2-(5-hydroxy-1H-indol-3-yl)ethylazanium;sulfate (PubChem CID 13781) has the molecular formula C14H21N5O6S and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-amino-1-methyl-1,5-dihydroimidazol-1-ium-4-one;2-(5-hydroxy-1H-indol-3-yl)ethylazanium;sulfate.

Molecular Properties

Compound Name2-amino-1-methyl-1,5-dihydroimidazol-1-ium-4-one;2-(5-hydroxy-1H-indol-3-yl)ethylazanium;sulfate
PubChem CID13781
Molecular FormulaC14H21N5O6S
Molecular Weight387.42 g/mol
Exact Mass387.12
IUPAC Name2-amino-1-methyl-1,5-dihydroimidazol-1-ium-4-one;2-(5-hydroxy-1H-indol-3-yl)ethylazanium;sulfate
SMILESC[NH+]1CC(=O)N=C1N.O=S(=O)([O-])[O-].[NH3+]CCc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C10H12N2O.C4H7N3O.H2O4S/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-7-2-3(8)6-4(7)5;1-5(2,3)4/h1-2,5-6,12-13H,3-4,11H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4)
InChIKeyWFZKRNIMSVDNBU-UHFFFAOYSA-N
XLogP-3.32
TPSA203.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 5-3.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-methyl-1,5-dihydroimidazol-1-ium-4-one;2-(5-hydroxy-1H-indol-3-yl)ethylazanium;sulfate?
The IUPAC name of 2-amino-1-methyl-1,5-dihydroimidazol-1-ium-4-one;2-(5-hydroxy-1H-indol-3-yl)ethylazanium;sulfate (CID 13781) is 2-amino-1-methyl-1,5-dihydroimidazol-1-ium-4-one;2-(5-hydroxy-1H-indol-3-yl)ethylazanium;sulfate.
What is the SMILES notation for 2-amino-1-methyl-1,5-dihydroimidazol-1-ium-4-one;2-(5-hydroxy-1H-indol-3-yl)ethylazanium;sulfate?
The canonical SMILES for 2-amino-1-methyl-1,5-dihydroimidazol-1-ium-4-one;2-(5-hydroxy-1H-indol-3-yl)ethylazanium;sulfate is C[NH+]1CC(=O)N=C1N.O=S(=O)([O-])[O-].[NH3+]CCc1c[nH]c2ccc(O)cc12.
What is the InChIKey of 2-amino-1-methyl-1,5-dihydroimidazol-1-ium-4-one;2-(5-hydroxy-1H-indol-3-yl)ethylazanium;sulfate?
The InChIKey is WFZKRNIMSVDNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O.C4H7N3O.H2O4S/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-7-2-3(8)6-4(7)5;1-5(2,3)4/h1-2,5-6,12-13H,3-4,11H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4).
What are the key properties of 2-amino-1-methyl-1,5-dihydroimidazol-1-ium-4-one;2-(5-hydroxy-1H-indol-3-yl)ethylazanium;sulfate?
2-amino-1-methyl-1,5-dihydroimidazol-1-ium-4-one;2-(5-hydroxy-1H-indol-3-yl)ethylazanium;sulfate has a molecular weight of 387.42 g/mol, XLogP of -3.32, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-methyl-1,5-dihydroimidazol-1-ium-4-one;2-(5-hydroxy-1H-indol-3-yl)ethylazanium;sulfate is sourced from PubChem (CID 13781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).