N-[1-(3-tert-butyl-4-hexadecoxyphenyl)ethyl]-1-ethylpyridin-1-ium-2-carboxamide iodide

C36H59IN2O2 — CID 19015059

IUPACN-[1-(3-tert-butyl-4-hexadecoxyphenyl)ethyl]-1-ethylpyridin-1-ium-2-carboxamide iodide
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(C)NC(=O)c2cccc[n+]2CC)cc1C(C)(C)C.[I-]
InChIInChI=1S/C36H58N2O2.HI/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-23-28-40-34-26-25-31(29-32(34)36(4,5)6)30(3)37-35(39)33-24-21-22-27-38(33)8-2;/h21-22,24-27,29-30H,7-20,23,28H2,1-6H3;1H
InChIKeyIEWQEBATGMDFRM-UHFFFAOYSA-N
MW678.78 g/mol
LogP6.65
Rot. Bonds20

About N-[1-(3-tert-butyl-4-hexadecoxyphenyl)ethyl]-1-ethylpyridin-1-ium-2-carboxamide iodide

N-[1-(3-tert-butyl-4-hexadecoxyphenyl)ethyl]-1-ethylpyridin-1-ium-2-carboxamide iodide (PubChem CID 19015059) has the molecular formula C36H59IN2O2 and a molecular weight of 678.78 g/mol. Its IUPAC name is N-[1-(3-tert-butyl-4-hexadecoxyphenyl)ethyl]-1-ethylpyridin-1-ium-2-carboxamide iodide.

Molecular Properties

Compound NameN-[1-(3-tert-butyl-4-hexadecoxyphenyl)ethyl]-1-ethylpyridin-1-ium-2-carboxamide iodide
PubChem CID19015059
Molecular FormulaC36H59IN2O2
Molecular Weight678.78 g/mol
Exact Mass678.36
IUPAC NameN-[1-(3-tert-butyl-4-hexadecoxyphenyl)ethyl]-1-ethylpyridin-1-ium-2-carboxamide iodide
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(C)NC(=O)c2cccc[n+]2CC)cc1C(C)(C)C.[I-]
InChIInChI=1S/C36H58N2O2.HI/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-23-28-40-34-26-25-31(29-32(34)36(4,5)6)30(3)37-35(39)33-24-21-22-27-38(33)8-2;/h21-22,24-27,29-30H,7-20,23,28H2,1-6H3;1H
InChIKeyIEWQEBATGMDFRM-UHFFFAOYSA-N
XLogP6.65
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.78
LogP ≤ 56.65
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

N-[1-(3-methoxy-4-tetradecoxyphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide
CID 19016217
2-(3-tert-butyl-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-2-yl)methyl]acetamide
CID 19015212
3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide
CID 19014917
1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide
CID 19016138
N-[1-(4-hexadecoxy-2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide
CID 19016195
3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285
3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
CID 19015305
2-(3-tert-butyl-4-tetradecoxyphenyl)-N-[2-(pyridin-1-ium-1-ylmethyl)phenyl]acetamide
CID 19923672
3-chloro-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxybenzamide iodide
CID 19015612
3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide
CID 19015268
4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide
CID 19015601
1-tert-butyl-2-heptoxybenzene
CID 64763672

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-tert-butyl-4-hexadecoxyphenyl)ethyl]-1-ethylpyridin-1-ium-2-carboxamide iodide?
The IUPAC name of N-[1-(3-tert-butyl-4-hexadecoxyphenyl)ethyl]-1-ethylpyridin-1-ium-2-carboxamide iodide (CID 19015059) is N-[1-(3-tert-butyl-4-hexadecoxyphenyl)ethyl]-1-ethylpyridin-1-ium-2-carboxamide iodide.
What is the SMILES notation for N-[1-(3-tert-butyl-4-hexadecoxyphenyl)ethyl]-1-ethylpyridin-1-ium-2-carboxamide iodide?
The canonical SMILES for N-[1-(3-tert-butyl-4-hexadecoxyphenyl)ethyl]-1-ethylpyridin-1-ium-2-carboxamide iodide is CCCCCCCCCCCCCCCCOc1ccc(C(C)NC(=O)c2cccc[n+]2CC)cc1C(C)(C)C.[I-].
What is the InChIKey of N-[1-(3-tert-butyl-4-hexadecoxyphenyl)ethyl]-1-ethylpyridin-1-ium-2-carboxamide iodide?
The InChIKey is IEWQEBATGMDFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N2O2.HI/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-23-28-40-34-26-25-31(29-32(34)36(4,5)6)30(3)37-35(39)33-24-21-22-27-38(33)8-2;/h21-22,24-27,29-30H,7-20,23,28H2,1-6H3;1H.
What are the key properties of N-[1-(3-tert-butyl-4-hexadecoxyphenyl)ethyl]-1-ethylpyridin-1-ium-2-carboxamide iodide?
N-[1-(3-tert-butyl-4-hexadecoxyphenyl)ethyl]-1-ethylpyridin-1-ium-2-carboxamide iodide has a molecular weight of 678.78 g/mol, XLogP of 6.65, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-tert-butyl-4-hexadecoxyphenyl)ethyl]-1-ethylpyridin-1-ium-2-carboxamide iodide is sourced from PubChem (CID 19015059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).