bis(5-(4-bromophenyl)-1H-imidazol-2-amine);sulfuric acid

C18H18Br2N6O4S — CID 121229057

IUPACbis(5-(4-bromophenyl)-1H-imidazol-2-amine);sulfuric acid
SMILESNc1ncc(-c2ccc(Br)cc2)[nH]1.Nc1ncc(-c2ccc(Br)cc2)[nH]1.O=S(=O)(O)O
InChIInChI=1S/2C9H8BrN3.H2O4S/c2*10-7-3-1-6(2-4-7)8-5-12-9(11)13-8;1-5(2,3)4/h2*1-5H,(H3,11,12,13);(H2,1,2,3,4)
InChIKeyHVLUOTPVHPKTCC-UHFFFAOYSA-N
MW574.26 g/mol
LogP4.19
Rot. Bonds2

About bis(5-(4-bromophenyl)-1H-imidazol-2-amine);sulfuric acid

bis(5-(4-bromophenyl)-1H-imidazol-2-amine);sulfuric acid (PubChem CID 121229057) has the molecular formula C18H18Br2N6O4S and a molecular weight of 574.26 g/mol. Its IUPAC name is bis(5-(4-bromophenyl)-1H-imidazol-2-amine);sulfuric acid.

Molecular Properties

Compound Namebis(5-(4-bromophenyl)-1H-imidazol-2-amine);sulfuric acid
PubChem CID121229057
Molecular FormulaC18H18Br2N6O4S
Molecular Weight574.26 g/mol
Exact Mass571.95
IUPAC Namebis(5-(4-bromophenyl)-1H-imidazol-2-amine);sulfuric acid
SMILESNc1ncc(-c2ccc(Br)cc2)[nH]1.Nc1ncc(-c2ccc(Br)cc2)[nH]1.O=S(=O)(O)O
InChIInChI=1S/2C9H8BrN3.H2O4S/c2*10-7-3-1-6(2-4-7)8-5-12-9(11)13-8;1-5(2,3)4/h2*1-5H,(H3,11,12,13);(H2,1,2,3,4)
InChIKeyHVLUOTPVHPKTCC-UHFFFAOYSA-N
XLogP4.19
TPSA184.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.26
LogP ≤ 54.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(5-(4-bromophenyl)-1H-imidazol-2-amine);sulfuric acid?
The IUPAC name of bis(5-(4-bromophenyl)-1H-imidazol-2-amine);sulfuric acid (CID 121229057) is bis(5-(4-bromophenyl)-1H-imidazol-2-amine);sulfuric acid.
What is the SMILES notation for bis(5-(4-bromophenyl)-1H-imidazol-2-amine);sulfuric acid?
The canonical SMILES for bis(5-(4-bromophenyl)-1H-imidazol-2-amine);sulfuric acid is Nc1ncc(-c2ccc(Br)cc2)[nH]1.Nc1ncc(-c2ccc(Br)cc2)[nH]1.O=S(=O)(O)O.
What is the InChIKey of bis(5-(4-bromophenyl)-1H-imidazol-2-amine);sulfuric acid?
The InChIKey is HVLUOTPVHPKTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8BrN3.H2O4S/c2*10-7-3-1-6(2-4-7)8-5-12-9(11)13-8;1-5(2,3)4/h2*1-5H,(H3,11,12,13);(H2,1,2,3,4).
What are the key properties of bis(5-(4-bromophenyl)-1H-imidazol-2-amine);sulfuric acid?
bis(5-(4-bromophenyl)-1H-imidazol-2-amine);sulfuric acid has a molecular weight of 574.26 g/mol, XLogP of 4.19, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-(4-bromophenyl)-1H-imidazol-2-amine);sulfuric acid is sourced from PubChem (CID 121229057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).