1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide

C38H55N2O3+ — CID 19015915

IUPAC1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CN(C(=O)c2cccc[n+]2CC)c2ccccc2)cc1OC
InChIInChI=1S/C38H55N2O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-23-30-43-36-28-27-33(31-37(36)42-3)32-40(34-24-19-18-20-25-34)38(41)35-26-21-22-29-39(35)5-2/h18-22,24-29,31H,4-17,23,30,32H2,1-3H3/q+1
InChIKeyHMQMFEZMTDMDEB-UHFFFAOYSA-N
MW587.87 g/mol
LogP9.71
Rot. Bonds22

About 1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide

1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide (PubChem CID 19015915) has the molecular formula C38H55N2O3+ and a molecular weight of 587.87 g/mol. Its IUPAC name is 1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide
PubChem CID19015915
Molecular FormulaC38H55N2O3+
Molecular Weight587.87 g/mol
Exact Mass587.42
IUPAC Name1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(CN(C(=O)c2cccc[n+]2CC)c2ccccc2)cc1OC
InChIInChI=1S/C38H55N2O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-23-30-43-36-28-27-33(31-37(36)42-3)32-40(34-24-19-18-20-25-34)38(41)35-26-21-22-29-39(35)5-2/h18-22,24-29,31H,4-17,23,30,32H2,1-3H3/q+1
InChIKeyHMQMFEZMTDMDEB-UHFFFAOYSA-N
XLogP9.71
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.87
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide
CID 19015043
N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide
CID 19015427
1-ethyl-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]pyridin-1-ium-2-carboxamide iodide
CID 19016138
1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide
CID 19015551
N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide
CID 19015837
(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 19015138
N-[(3-chloro-4-dodecoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-4-carboxamide
CID 19015625
4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide
CID 19015601
2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide
CID 19015137
N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
CID 19925071
(3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate
CID 19015593
2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
CID 19015136

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide?
The IUPAC name of 1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide (CID 19015915) is 1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide?
The canonical SMILES for 1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide is CCCCCCCCCCCCCCCCOc1ccc(CN(C(=O)c2cccc[n+]2CC)c2ccccc2)cc1OC.
What is the InChIKey of 1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide?
The InChIKey is HMQMFEZMTDMDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N2O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-23-30-43-36-28-27-33(31-37(36)42-3)32-40(34-24-19-18-20-25-34)38(41)35-26-21-22-29-39(35)5-2/h18-22,24-29,31H,4-17,23,30,32H2,1-3H3/q+1.
What are the key properties of 1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide?
1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide has a molecular weight of 587.87 g/mol, XLogP of 9.71, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 19015915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).