1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide

C30H47IN2O3 — CID 19016138

IUPAC1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide
SMILESCCCCCCCCCCCCCCOc1ccc(CNC(=O)c2cccc[n+]2CC)cc1OC.[I-]
InChIInChI=1S/C30H46N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-15-18-23-35-28-21-20-26(24-29(28)34-3)25-31-30(33)27-19-16-17-22-32(27)5-2;/h16-17,19-22,24H,4-15,18,23,25H2,1-3H3;1H
InChIKeyYXBPPAHKWUKYPF-UHFFFAOYSA-N
MW610.62 g/mol
LogP4.02
Rot. Bonds19

About 1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide

1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide (PubChem CID 19016138) has the molecular formula C30H47IN2O3 and a molecular weight of 610.62 g/mol. Its IUPAC name is 1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide.

Molecular Properties

Compound Name1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide
PubChem CID19016138
Molecular FormulaC30H47IN2O3
Molecular Weight610.62 g/mol
Exact Mass610.26
IUPAC Name1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide
SMILESCCCCCCCCCCCCCCOc1ccc(CNC(=O)c2cccc[n+]2CC)cc1OC.[I-]
InChIInChI=1S/C30H46N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-15-18-23-35-28-21-20-26(24-29(28)34-3)25-31-30(33)27-19-16-17-22-32(27)5-2;/h16-17,19-22,24H,4-15,18,23,25H2,1-3H3;1H
InChIKeyYXBPPAHKWUKYPF-UHFFFAOYSA-N
XLogP4.02
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.62
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-ethylpyridin-1-ium-4-carboxamide
CID 19014561
4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide
CID 19015601
1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide
CID 19015915
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide
CID 19015279
2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide
CID 19015833
3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide
CID 19015396
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide
CID 19015043
N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide
CID 19015126
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-hydroxybenzamide
CID 39971450
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 54776997
N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60547647
4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide
CID 19014684

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide?
The IUPAC name of 1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide (CID 19016138) is 1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide.
What is the SMILES notation for 1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide?
The canonical SMILES for 1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide is CCCCCCCCCCCCCCOc1ccc(CNC(=O)c2cccc[n+]2CC)cc1OC.[I-].
What is the InChIKey of 1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide?
The InChIKey is YXBPPAHKWUKYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-15-18-23-35-28-21-20-26(24-29(28)34-3)25-31-30(33)27-19-16-17-22-32(27)5-2;/h16-17,19-22,24H,4-15,18,23,25H2,1-3H3;1H.
What are the key properties of 1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide?
1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide has a molecular weight of 610.62 g/mol, XLogP of 4.02, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide is sourced from PubChem (CID 19016138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).