3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide iodide

C28H30IN3O2 — CID 71657191

IUPAC3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide iodide
SMILESC[n+]1cc(-c2cc(C(=O)NCCO)cc(-c3ccc(C(C)(C)C)cc3)c2)nc2ccccc21.[I-]
InChIInChI=1S/C28H29N3O2.HI/c1-28(2,3)23-11-9-19(10-12-23)20-15-21(17-22(16-20)27(33)29-13-14-32)25-18-31(4)26-8-6-5-7-24(26)30-25;/h5-12,15-18,32H,13-14H2,1-4H3;1H
InChIKeyVBEWOOOJWIRBRY-UHFFFAOYSA-N
MW567.47 g/mol
LogP1.42
Rot. Bonds5

About 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide iodide

3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide iodide (PubChem CID 71657191) has the molecular formula C28H30IN3O2 and a molecular weight of 567.47 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide iodide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide iodide
PubChem CID71657191
Molecular FormulaC28H30IN3O2
Molecular Weight567.47 g/mol
Exact Mass567.14
IUPAC Name3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide iodide
SMILESC[n+]1cc(-c2cc(C(=O)NCCO)cc(-c3ccc(C(C)(C)C)cc3)c2)nc2ccccc21.[I-]
InChIInChI=1S/C28H29N3O2.HI/c1-28(2,3)23-11-9-19(10-12-23)20-15-21(17-22(16-20)27(33)29-13-14-32)25-18-31(4)26-8-6-5-7-24(26)30-25;/h5-12,15-18,32H,13-14H2,1-4H3;1H
InChIKeyVBEWOOOJWIRBRY-UHFFFAOYSA-N
XLogP1.42
TPSA66.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.47
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide iodide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide iodide (CID 71657191) is 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide iodide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide iodide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide iodide is C[n+]1cc(-c2cc(C(=O)NCCO)cc(-c3ccc(C(C)(C)C)cc3)c2)nc2ccccc21.[I-].
What is the InChIKey of 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide iodide?
The InChIKey is VBEWOOOJWIRBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2.HI/c1-28(2,3)23-11-9-19(10-12-23)20-15-21(17-22(16-20)27(33)29-13-14-32)25-18-31(4)26-8-6-5-7-24(26)30-25;/h5-12,15-18,32H,13-14H2,1-4H3;1H.
What are the key properties of 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide iodide?
3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide iodide has a molecular weight of 567.47 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzamide iodide is sourced from PubChem (CID 71657191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).