2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;2-(5,6-dihydroxy-1H-indol-3-yl)ethylazanium;sulfate

C14H21N5O7S — CID 135502806

IUPAC2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;2-(5,6-dihydroxy-1H-indol-3-yl)ethylazanium;sulfate
SMILESC[N+]1=C(N)NC(=O)C1.O=S(=O)([O-])[O-].[NH3+]CCc1c[nH]c2cc(O)c(O)cc12
InChIInChI=1S/C10H12N2O2.C4H7N3O.H2O4S/c11-2-1-6-5-12-8-4-10(14)9(13)3-7(6)8;1-7-2-3(8)6-4(7)5;1-5(2,3)4/h3-5,12-14H,1-2,11H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4)
InChIKeyUGTUOBCWMROLQG-UHFFFAOYSA-N
MW403.42 g/mol
LogP-2.90
Rot. Bonds2

About 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;2-(5,6-dihydroxy-1H-indol-3-yl)ethylazanium;sulfate

2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;2-(5,6-dihydroxy-1H-indol-3-yl)ethylazanium;sulfate (PubChem CID 135502806) has the molecular formula C14H21N5O7S and a molecular weight of 403.42 g/mol. Its IUPAC name is 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;2-(5,6-dihydroxy-1H-indol-3-yl)ethylazanium;sulfate.

Molecular Properties

Compound Name2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;2-(5,6-dihydroxy-1H-indol-3-yl)ethylazanium;sulfate
PubChem CID135502806
Molecular FormulaC14H21N5O7S
Molecular Weight403.42 g/mol
Exact Mass403.12
IUPAC Name2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;2-(5,6-dihydroxy-1H-indol-3-yl)ethylazanium;sulfate
SMILESC[N+]1=C(N)NC(=O)C1.O=S(=O)([O-])[O-].[NH3+]CCc1c[nH]c2cc(O)c(O)cc12
InChIInChI=1S/C10H12N2O2.C4H7N3O.H2O4S/c11-2-1-6-5-12-8-4-10(14)9(13)3-7(6)8;1-7-2-3(8)6-4(7)5;1-5(2,3)4/h3-5,12-14H,1-2,11H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4)
InChIKeyUGTUOBCWMROLQG-UHFFFAOYSA-N
XLogP-2.90
TPSA222.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.42
LogP ≤ 5-2.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'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-3-methyl-1,4-dihydroimidazol-3-ium-5-one;2-(5,6-dihydroxy-1H-indol-3-yl)ethylazanium;sulfate?
The IUPAC name of 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;2-(5,6-dihydroxy-1H-indol-3-yl)ethylazanium;sulfate (CID 135502806) is 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;2-(5,6-dihydroxy-1H-indol-3-yl)ethylazanium;sulfate.
What is the SMILES notation for 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;2-(5,6-dihydroxy-1H-indol-3-yl)ethylazanium;sulfate?
The canonical SMILES for 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;2-(5,6-dihydroxy-1H-indol-3-yl)ethylazanium;sulfate is C[N+]1=C(N)NC(=O)C1.O=S(=O)([O-])[O-].[NH3+]CCc1c[nH]c2cc(O)c(O)cc12.
What is the InChIKey of 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;2-(5,6-dihydroxy-1H-indol-3-yl)ethylazanium;sulfate?
The InChIKey is UGTUOBCWMROLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2.C4H7N3O.H2O4S/c11-2-1-6-5-12-8-4-10(14)9(13)3-7(6)8;1-7-2-3(8)6-4(7)5;1-5(2,3)4/h3-5,12-14H,1-2,11H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4).
What are the key properties of 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;2-(5,6-dihydroxy-1H-indol-3-yl)ethylazanium;sulfate?
2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;2-(5,6-dihydroxy-1H-indol-3-yl)ethylazanium;sulfate has a molecular weight of 403.42 g/mol, XLogP of -2.90, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1,4-dihydroimidazol-3-ium-5-one;2-(5,6-dihydroxy-1H-indol-3-yl)ethylazanium;sulfate is sourced from PubChem (CID 135502806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).