(4-acetamidophenyl) 1-[di(propan-2-yl)carbamoyloxymethyl]pyridin-1-ium-3-carboxylate iodide

C22H28IN3O5 — CID 86717653

IUPAC(4-acetamidophenyl) 1-[di(propan-2-yl)carbamoyloxymethyl]pyridin-1-ium-3-carboxylate iodide
SMILESCC(=O)Nc1ccc(OC(=O)c2ccc[n+](COC(=O)N(C(C)C)C(C)C)c2)cc1.[I-]
InChIInChI=1S/C22H27N3O5.HI/c1-15(2)25(16(3)4)22(28)29-14-24-12-6-7-18(13-24)21(27)30-20-10-8-19(9-11-20)23-17(5)26;/h6-13,15-16H,14H2,1-5H3;1H
InChIKeyDONQHZRLERYCSF-UHFFFAOYSA-N
MW541.39 g/mol
LogP0.37
Rot. Bonds7

About (4-acetamidophenyl) 1-[di(propan-2-yl)carbamoyloxymethyl]pyridin-1-ium-3-carboxylate iodide

(4-acetamidophenyl) 1-[di(propan-2-yl)carbamoyloxymethyl]pyridin-1-ium-3-carboxylate iodide (PubChem CID 86717653) has the molecular formula C22H28IN3O5 and a molecular weight of 541.39 g/mol. Its IUPAC name is (4-acetamidophenyl) 1-[di(propan-2-yl)carbamoyloxymethyl]pyridin-1-ium-3-carboxylate iodide.

Molecular Properties

Compound Name(4-acetamidophenyl) 1-[di(propan-2-yl)carbamoyloxymethyl]pyridin-1-ium-3-carboxylate iodide
PubChem CID86717653
Molecular FormulaC22H28IN3O5
Molecular Weight541.39 g/mol
Exact Mass541.11
IUPAC Name(4-acetamidophenyl) 1-[di(propan-2-yl)carbamoyloxymethyl]pyridin-1-ium-3-carboxylate iodide
SMILESCC(=O)Nc1ccc(OC(=O)c2ccc[n+](COC(=O)N(C(C)C)C(C)C)c2)cc1.[I-]
InChIInChI=1S/C22H27N3O5.HI/c1-15(2)25(16(3)4)22(28)29-14-24-12-6-7-18(13-24)21(27)30-20-10-8-19(9-11-20)23-17(5)26;/h6-13,15-16H,14H2,1-5H3;1H
InChIKeyDONQHZRLERYCSF-UHFFFAOYSA-N
XLogP0.37
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.39
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl) 4-acetamidobenzoate
CID 7761360
[3-(4-acetamidophenyl)sulfonyl-5-benzoyloxyphenyl] benzoate
CID 23849323
(4-acetamidophenyl) 4-iodobenzoate
CID 51152655
(4-acetamidophenyl) 4-chlorobenzoate
CID 586902
[4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate
CID 1116148
bis(4-acetamidophenyl) propanedioate
CID 58435595
(4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 26188153
[4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride
CID 135481885
(4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 56673393
1-(dimethylamino)propan-2-yl 4-acetamidobenzoate
CID 13475783
1-[(4-acetamidophenoxy)carbonylamino]ethanesulfonic acid
CID 89461771
(4-propan-2-ylphenyl) 3,5-diacetamidobenzoate
CID 78776038

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 1-[di(propan-2-yl)carbamoyloxymethyl]pyridin-1-ium-3-carboxylate iodide?
The IUPAC name of (4-acetamidophenyl) 1-[di(propan-2-yl)carbamoyloxymethyl]pyridin-1-ium-3-carboxylate iodide (CID 86717653) is (4-acetamidophenyl) 1-[di(propan-2-yl)carbamoyloxymethyl]pyridin-1-ium-3-carboxylate iodide.
What is the SMILES notation for (4-acetamidophenyl) 1-[di(propan-2-yl)carbamoyloxymethyl]pyridin-1-ium-3-carboxylate iodide?
The canonical SMILES for (4-acetamidophenyl) 1-[di(propan-2-yl)carbamoyloxymethyl]pyridin-1-ium-3-carboxylate iodide is CC(=O)Nc1ccc(OC(=O)c2ccc[n+](COC(=O)N(C(C)C)C(C)C)c2)cc1.[I-].
What is the InChIKey of (4-acetamidophenyl) 1-[di(propan-2-yl)carbamoyloxymethyl]pyridin-1-ium-3-carboxylate iodide?
The InChIKey is DONQHZRLERYCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5.HI/c1-15(2)25(16(3)4)22(28)29-14-24-12-6-7-18(13-24)21(27)30-20-10-8-19(9-11-20)23-17(5)26;/h6-13,15-16H,14H2,1-5H3;1H.
What are the key properties of (4-acetamidophenyl) 1-[di(propan-2-yl)carbamoyloxymethyl]pyridin-1-ium-3-carboxylate iodide?
(4-acetamidophenyl) 1-[di(propan-2-yl)carbamoyloxymethyl]pyridin-1-ium-3-carboxylate iodide has a molecular weight of 541.39 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 1-[di(propan-2-yl)carbamoyloxymethyl]pyridin-1-ium-3-carboxylate iodide is sourced from PubChem (CID 86717653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).