1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide

C36H51IN2O2 — CID 19015551

IUPAC1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(C(=O)c2cccc[n+]2CC)c2ccccc2)c(C)c1.[I-]
InChIInChI=1S/C36H51N2O2.HI/c1-4-6-7-8-9-10-11-12-13-14-15-21-28-40-34-26-25-32(31(3)29-34)30-38(33-22-17-16-18-23-33)36(39)35-24-19-20-27-37(35)5-2;/h16-20,22-27,29H,4-15,21,28,30H2,1-3H3;1H/q+1;/p-1
InChIKeyVMYDNKPTFKQCJE-UHFFFAOYSA-M
MW670.72 g/mol
LogP6.23
Rot. Bonds19

About 1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide

1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide (PubChem CID 19015551) has the molecular formula C36H51IN2O2 and a molecular weight of 670.72 g/mol. Its IUPAC name is 1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide.

Molecular Properties

Compound Name1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide
PubChem CID19015551
Molecular FormulaC36H51IN2O2
Molecular Weight670.72 g/mol
Exact Mass670.30
IUPAC Name1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide
SMILESCCCCCCCCCCCCCCOc1ccc(CN(C(=O)c2cccc[n+]2CC)c2ccccc2)c(C)c1.[I-]
InChIInChI=1S/C36H51N2O2.HI/c1-4-6-7-8-9-10-11-12-13-14-15-21-28-40-34-26-25-32(31(3)29-34)30-38(33-22-17-16-18-23-33)36(39)35-24-19-20-27-37(35)5-2;/h16-20,22-27,29H,4-15,21,28,30H2,1-3H3;1H/q+1;/p-1
InChIKeyVMYDNKPTFKQCJE-UHFFFAOYSA-M
XLogP6.23
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.72
LogP ≤ 56.23
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-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-[(4-hexadecoxy-2-methylphenyl)methyl]benzamide
CID 19015006
1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide
CID 19015915
N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-4-hexadecoxy-2-methylbenzamide iodide
CID 19016410
N-acetyl-4-dodecoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-2-methylbenzamide iodide
CID 19014954
N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-2-methylphenyl)acetamide iodide
CID 19015129
N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
CID 19015575
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide
CID 19015043
N-[(4-hexadecoxy-2-methylphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
CID 19015576
N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide
CID 19015427
N-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide
CID 19015943
N-[1-(4-hexadecoxy-2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide
CID 19016195
N-(4-dodecoxy-2-methylphenyl)-N-[(1-ethylpyridin-1-ium-3-yl)methyl]acetamide iodide
CID 19014882

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide?
The IUPAC name of 1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide (CID 19015551) is 1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide.
What is the SMILES notation for 1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide?
The canonical SMILES for 1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide is CCCCCCCCCCCCCCOc1ccc(CN(C(=O)c2cccc[n+]2CC)c2ccccc2)c(C)c1.[I-].
What is the InChIKey of 1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide?
The InChIKey is VMYDNKPTFKQCJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H51N2O2.HI/c1-4-6-7-8-9-10-11-12-13-14-15-21-28-40-34-26-25-32(31(3)29-34)30-38(33-22-17-16-18-23-33)36(39)35-24-19-20-27-37(35)5-2;/h16-20,22-27,29H,4-15,21,28,30H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide?
1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide has a molecular weight of 670.72 g/mol, XLogP of 6.23, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide is sourced from PubChem (CID 19015551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).