N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide

C42H63IN2O2 — CID 19016323

IUPACN-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CN(C(=O)c2ccc[n+](CCC)c2)c2ccccc2)cc1C(C)(C)C.[I-]
InChIInChI=1S/C42H63N2O2.HI/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-23-32-46-40-29-28-36(33-39(40)42(3,4)5)34-44(38-26-21-20-22-27-38)41(45)37-25-24-31-43(35-37)30-7-2;/h20-22,24-29,31,33,35H,6-19,23,30,32,34H2,1-5H3;1H/q+1;/p-1
InChIKeyLYUWSVSSZBSRRV-UHFFFAOYSA-M
MW754.88 g/mol
LogP8.39
Rot. Bonds22

About N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide

N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide (PubChem CID 19016323) has the molecular formula C42H63IN2O2 and a molecular weight of 754.88 g/mol. Its IUPAC name is N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide.

Molecular Properties

Compound NameN-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide
PubChem CID19016323
Molecular FormulaC42H63IN2O2
Molecular Weight754.88 g/mol
Exact Mass754.39
IUPAC NameN-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CN(C(=O)c2ccc[n+](CCC)c2)c2ccccc2)cc1C(C)(C)C.[I-]
InChIInChI=1S/C42H63N2O2.HI/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-23-32-46-40-29-28-36(33-39(40)42(3,4)5)34-44(38-26-21-20-22-27-38)41(45)37-25-24-31-43(35-37)30-7-2;/h20-22,24-29,31,33,35H,6-19,23,30,32,34H2,1-5H3;1H/q+1;/p-1
InChIKeyLYUWSVSSZBSRRV-UHFFFAOYSA-M
XLogP8.39
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.88
LogP ≤ 58.39
H-Bond Donors ≤ 50
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-[(3-tert-butyl-4-tetradecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide
CID 19015469
N-[(3-tert-butyl-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide
CID 19014895
N-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide
CID 19015625
N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-2-chloro-N-[(1-ethylpyridin-1-ium-3-yl)methyl]benzamide iodide
CID 19016337
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate iodide
CID 19016331
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide
CID 19015043
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-3-yl)methyl]carbamate iodide
CID 19015262
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-propylpyridin-1-ium-4-yl)methyl]carbamate
CID 19015110
3-tert-butyl-4-dodecoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide iodide
CID 19015268
N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-methylbenzenesulfonamide
CID 19015522
N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide
CID 19015427
3-tert-butyl-4-dodecoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide iodide
CID 19014917

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide?
The IUPAC name of N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide (CID 19016323) is N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide.
What is the SMILES notation for N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide?
The canonical SMILES for N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide is CCCCCCCCCCCCCCCCOc1ccc(CN(C(=O)c2ccc[n+](CCC)c2)c2ccccc2)cc1C(C)(C)C.[I-].
What is the InChIKey of N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide?
The InChIKey is LYUWSVSSZBSRRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H63N2O2.HI/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-23-32-46-40-29-28-36(33-39(40)42(3,4)5)34-44(38-26-21-20-22-27-38)41(45)37-25-24-31-43(35-37)30-7-2;/h20-22,24-29,31,33,35H,6-19,23,30,32,34H2,1-5H3;1H/q+1;/p-1.
What are the key properties of N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide?
N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide has a molecular weight of 754.88 g/mol, XLogP of 8.39, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-4-hexadecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-3-carboxamide iodide is sourced from PubChem (CID 19016323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).