N-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride

C18H22Cl2N6O3 — CID 18552056

IUPACN-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride
SMILESC[n+]1ccn(CC(=O)Nc2cccc(NC(=O)Cn3cc[n+](C)c3)c2O)c1.[Cl-].[Cl-]
InChIInChI=1S/C18H20N6O3.2ClH/c1-21-6-8-23(12-21)10-16(25)19-14-4-3-5-15(18(14)27)20-17(26)11-24-9-7-22(2)13-24;;/h3-9,12-13H,10-11H2,1-2H3,(H-2,19,20,25,26,27);2*1H
InChIKeyOTIZFQNXYUEHHR-UHFFFAOYSA-N
MW441.32 g/mol
LogP-6.07
Rot. Bonds6

About N-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride

N-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride (PubChem CID 18552056) has the molecular formula C18H22Cl2N6O3 and a molecular weight of 441.32 g/mol. Its IUPAC name is N-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride.

Molecular Properties

Compound NameN-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride
PubChem CID18552056
Molecular FormulaC18H22Cl2N6O3
Molecular Weight441.32 g/mol
Exact Mass440.11
IUPAC NameN-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride
SMILESC[n+]1ccn(CC(=O)Nc2cccc(NC(=O)Cn3cc[n+](C)c3)c2O)c1.[Cl-].[Cl-]
InChIInChI=1S/C18H20N6O3.2ClH/c1-21-6-8-23(12-21)10-16(25)19-14-4-3-5-15(18(14)27)20-17(26)11-24-9-7-22(2)13-24;;/h3-9,12-13H,10-11H2,1-2H3,(H-2,19,20,25,26,27);2*1H
InChIKeyOTIZFQNXYUEHHR-UHFFFAOYSA-N
XLogP-6.07
TPSA96.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 5-6.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]benzoate
CID 3477064
N-(3,4-dichlorophenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide chloride
CID 44722018
N-[2-(2-aminoanilino)ethyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide
CID 18424719
3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide
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N-(3-amino-2-methylphenyl)-2-(4-oxo-1-pyridinyl)acetamide
CID 62880154
1-methyl-3-octylimidazol-1-ium;naphthalene;acetate
CID 161296622
2-(3-methylimidazol-3-ium-1-yl)ethyl 2-(3-cyclopentyl-2-hydroxyphenyl)acetate
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N-[2-[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethyl]phenyl]methanesulfonamide chloride
CID 88710663
2-[3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate)
CID 25146632
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
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1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
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CID 139846060

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride?
The IUPAC name of N-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride (CID 18552056) is N-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride.
What is the SMILES notation for N-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride?
The canonical SMILES for N-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride is C[n+]1ccn(CC(=O)Nc2cccc(NC(=O)Cn3cc[n+](C)c3)c2O)c1.[Cl-].[Cl-].
What is the InChIKey of N-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride?
The InChIKey is OTIZFQNXYUEHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3.2ClH/c1-21-6-8-23(12-21)10-16(25)19-14-4-3-5-15(18(14)27)20-17(26)11-24-9-7-22(2)13-24;;/h3-9,12-13H,10-11H2,1-2H3,(H-2,19,20,25,26,27);2*1H.
What are the key properties of N-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride?
N-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride has a molecular weight of 441.32 g/mol, XLogP of -6.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride is sourced from PubChem (CID 18552056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).