3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide

C28H43IN2O2 — CID 19015305

IUPAC3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
SMILESCCCCCCCCCCOc1ccc(C(=O)NCc2cc[n+](C)cc2)cc1C(C)(C)C.[I-]
InChIInChI=1S/C28H42N2O2.HI/c1-6-7-8-9-10-11-12-13-20-32-26-15-14-24(21-25(26)28(2,3)4)27(31)29-22-23-16-18-30(5)19-17-23;/h14-19,21H,6-13,20,22H2,1-5H3;1H
InChIKeyZDLJCMMBWLVKES-UHFFFAOYSA-N
MW566.57 g/mol
LogP3.26
Rot. Bonds13

About 3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide

3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide (PubChem CID 19015305) has the molecular formula C28H43IN2O2 and a molecular weight of 566.57 g/mol. Its IUPAC name is 3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide.

Molecular Properties

Compound Name3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
PubChem CID19015305
Molecular FormulaC28H43IN2O2
Molecular Weight566.57 g/mol
Exact Mass566.24
IUPAC Name3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
SMILESCCCCCCCCCCOc1ccc(C(=O)NCc2cc[n+](C)cc2)cc1C(C)(C)C.[I-]
InChIInChI=1S/C28H42N2O2.HI/c1-6-7-8-9-10-11-12-13-20-32-26-15-14-24(21-25(26)28(2,3)4)27(31)29-22-23-16-18-30(5)19-17-23;/h14-19,21H,6-13,20,22H2,1-5H3;1H
InChIKeyZDLJCMMBWLVKES-UHFFFAOYSA-N
XLogP3.26
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide
CID 19015268
3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide
CID 19014917
2-(3-tert-butyl-4-decoxyphenoxy)-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]acetamide iodide
CID 19015364
4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide
CID 19014684
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide
CID 19016331
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate
CID 19014946
N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide
CID 19015126
2-chloro-4-hexadecoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
CID 19014910
2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide
CID 19015212
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide
CID 19015279
3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide
CID 19015376
2-(3-tert-butyl-4-dodecoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-4-yl)ethyl]acetamide
CID 19016104

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide?
The IUPAC name of 3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide (CID 19015305) is 3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide.
What is the SMILES notation for 3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide?
The canonical SMILES for 3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide is CCCCCCCCCCOc1ccc(C(=O)NCc2cc[n+](C)cc2)cc1C(C)(C)C.[I-].
What is the InChIKey of 3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide?
The InChIKey is ZDLJCMMBWLVKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O2.HI/c1-6-7-8-9-10-11-12-13-20-32-26-15-14-24(21-25(26)28(2,3)4)27(31)29-22-23-16-18-30(5)19-17-23;/h14-19,21H,6-13,20,22H2,1-5H3;1H.
What are the key properties of 3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide?
3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide has a molecular weight of 566.57 g/mol, XLogP of 3.26, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide is sourced from PubChem (CID 19015305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).