2-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]-4-nitrophenol iodide

C23H25IN4O3 — CID 118736712

IUPAC2-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]-4-nitrophenol iodide
SMILESCN1CCN(c2cc(/C=C/c3cc([N+](=O)[O-])ccc3O)[n+](C)c3ccccc23)CC1.[I-]
InChIInChI=1S/C23H24N4O3.HI/c1-24-11-13-26(14-12-24)22-16-18(25(2)21-6-4-3-5-20(21)22)8-7-17-15-19(27(29)30)9-10-23(17)28;/h3-10,15-16H,11-14H2,1-2H3;1H
InChIKeyUQPDNJIEVUPJNG-UHFFFAOYSA-N
MW532.38 g/mol
LogP0.20
Rot. Bonds4

About 2-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]-4-nitrophenol iodide

2-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]-4-nitrophenol iodide (PubChem CID 118736712) has the molecular formula C23H25IN4O3 and a molecular weight of 532.38 g/mol. Its IUPAC name is 2-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]-4-nitrophenol iodide.

Molecular Properties

Compound Name2-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]-4-nitrophenol iodide
PubChem CID118736712
Molecular FormulaC23H25IN4O3
Molecular Weight532.38 g/mol
Exact Mass532.10
IUPAC Name2-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]-4-nitrophenol iodide
SMILESCN1CCN(c2cc(/C=C/c3cc([N+](=O)[O-])ccc3O)[n+](C)c3ccccc23)CC1.[I-]
InChIInChI=1S/C23H24N4O3.HI/c1-24-11-13-26(14-12-24)22-16-18(25(2)21-6-4-3-5-20(21)22)8-7-17-15-19(27(29)30)9-10-23(17)28;/h3-10,15-16H,11-14H2,1-2H3;1H
InChIKeyUQPDNJIEVUPJNG-UHFFFAOYSA-N
XLogP0.20
TPSA73.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.38
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]-4-nitrophenol iodide?
The IUPAC name of 2-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]-4-nitrophenol iodide (CID 118736712) is 2-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]-4-nitrophenol iodide.
What is the SMILES notation for 2-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]-4-nitrophenol iodide?
The canonical SMILES for 2-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]-4-nitrophenol iodide is CN1CCN(c2cc(/C=C/c3cc([N+](=O)[O-])ccc3O)[n+](C)c3ccccc23)CC1.[I-].
What is the InChIKey of 2-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]-4-nitrophenol iodide?
The InChIKey is UQPDNJIEVUPJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3.HI/c1-24-11-13-26(14-12-24)22-16-18(25(2)21-6-4-3-5-20(21)22)8-7-17-15-19(27(29)30)9-10-23(17)28;/h3-10,15-16H,11-14H2,1-2H3;1H.
What are the key properties of 2-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]-4-nitrophenol iodide?
2-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]-4-nitrophenol iodide has a molecular weight of 532.38 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]-4-nitrophenol iodide is sourced from PubChem (CID 118736712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).