3-(3-chloro-4-isocyanophenyl)-1-[3-[[5-(1-hydroxypyridin-1-ium-4-yl)-2-pyridinyl]oxy]propyl]-5,5-dimethylimidazolidine-2,4-dione

C25H23ClN5O4+ — CID 123305401

IUPAC3-(3-chloro-4-isocyanophenyl)-1-[3-[[5-(1-hydroxypyridin-1-ium-4-yl)-2-pyridinyl]oxy]propyl]-5,5-dimethylimidazolidine-2,4-dione
SMILES[C-]#[N+]c1ccc(N2C(=O)N(CCCOc3ccc(-c4cc[n+](O)cc4)cn3)C(C)(C)C2=O)cc1Cl
InChIInChI=1S/C25H23ClN5O4/c1-25(2)23(32)31(19-6-7-21(27-3)20(26)15-19)24(33)30(25)11-4-14-35-22-8-5-18(16-28-22)17-9-12-29(34)13-10-17/h5-10,12-13,15-16,34H,4,11,14H2,1-2H3/q+1
InChIKeyOJTIDFCOHCDEPX-UHFFFAOYSA-N
MW492.94 g/mol
LogP4.49
Rot. Bonds7

About 3-(3-chloro-4-isocyanophenyl)-1-[3-[[5-(1-hydroxypyridin-1-ium-4-yl)-2-pyridinyl]oxy]propyl]-5,5-dimethylimidazolidine-2,4-dione

3-(3-chloro-4-isocyanophenyl)-1-[3-[[5-(1-hydroxypyridin-1-ium-4-yl)-2-pyridinyl]oxy]propyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 123305401) has the molecular formula C25H23ClN5O4+ and a molecular weight of 492.94 g/mol. Its IUPAC name is 3-(3-chloro-4-isocyanophenyl)-1-[3-[[5-(1-hydroxypyridin-1-ium-4-yl)-2-pyridinyl]oxy]propyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-(3-chloro-4-isocyanophenyl)-1-[3-[[5-(1-hydroxypyridin-1-ium-4-yl)-2-pyridinyl]oxy]propyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID123305401
Molecular FormulaC25H23ClN5O4+
Molecular Weight492.94 g/mol
Exact Mass492.14
IUPAC Name3-(3-chloro-4-isocyanophenyl)-1-[3-[[5-(1-hydroxypyridin-1-ium-4-yl)-2-pyridinyl]oxy]propyl]-5,5-dimethylimidazolidine-2,4-dione
SMILES[C-]#[N+]c1ccc(N2C(=O)N(CCCOc3ccc(-c4cc[n+](O)cc4)cn3)C(C)(C)C2=O)cc1Cl
InChIInChI=1S/C25H23ClN5O4/c1-25(2)23(32)31(19-6-7-21(27-3)20(26)15-19)24(33)30(25)11-4-14-35-22-8-5-18(16-28-22)17-9-12-29(34)13-10-17/h5-10,12-13,15-16,34H,4,11,14H2,1-2H3/q+1
InChIKeyOJTIDFCOHCDEPX-UHFFFAOYSA-N
XLogP4.49
TPSA91.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-isocyanophenyl)-1-[3-[[5-(1-hydroxypyridin-1-ium-4-yl)-2-pyridinyl]oxy]propyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-(3-chloro-4-isocyanophenyl)-1-[3-[[5-(1-hydroxypyridin-1-ium-4-yl)-2-pyridinyl]oxy]propyl]-5,5-dimethylimidazolidine-2,4-dione (CID 123305401) is 3-(3-chloro-4-isocyanophenyl)-1-[3-[[5-(1-hydroxypyridin-1-ium-4-yl)-2-pyridinyl]oxy]propyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-(3-chloro-4-isocyanophenyl)-1-[3-[[5-(1-hydroxypyridin-1-ium-4-yl)-2-pyridinyl]oxy]propyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-(3-chloro-4-isocyanophenyl)-1-[3-[[5-(1-hydroxypyridin-1-ium-4-yl)-2-pyridinyl]oxy]propyl]-5,5-dimethylimidazolidine-2,4-dione is [C-]#[N+]c1ccc(N2C(=O)N(CCCOc3ccc(-c4cc[n+](O)cc4)cn3)C(C)(C)C2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-isocyanophenyl)-1-[3-[[5-(1-hydroxypyridin-1-ium-4-yl)-2-pyridinyl]oxy]propyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is OJTIDFCOHCDEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN5O4/c1-25(2)23(32)31(19-6-7-21(27-3)20(26)15-19)24(33)30(25)11-4-14-35-22-8-5-18(16-28-22)17-9-12-29(34)13-10-17/h5-10,12-13,15-16,34H,4,11,14H2,1-2H3/q+1.
What are the key properties of 3-(3-chloro-4-isocyanophenyl)-1-[3-[[5-(1-hydroxypyridin-1-ium-4-yl)-2-pyridinyl]oxy]propyl]-5,5-dimethylimidazolidine-2,4-dione?
3-(3-chloro-4-isocyanophenyl)-1-[3-[[5-(1-hydroxypyridin-1-ium-4-yl)-2-pyridinyl]oxy]propyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 492.94 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-isocyanophenyl)-1-[3-[[5-(1-hydroxypyridin-1-ium-4-yl)-2-pyridinyl]oxy]propyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 123305401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).