N-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide

C32H51N2O3+ — CID 19015917

IUPACN-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(N(Cc2cc[n+](C)cc2)C(C)=O)cc1OC
InChIInChI=1S/C32H51N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-37-31-20-19-30(26-32(31)36-4)34(28(2)35)27-29-21-23-33(3)24-22-29/h19-24,26H,5-18,25,27H2,1-4H3/q+1
InChIKeyNNMQTANCRYQFIV-UHFFFAOYSA-N
MW511.77 g/mol
LogP7.93
Rot. Bonds20

About N-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide

N-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide (PubChem CID 19015917) has the molecular formula C32H51N2O3+ and a molecular weight of 511.77 g/mol. Its IUPAC name is N-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide.

Molecular Properties

Compound NameN-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide
PubChem CID19015917
Molecular FormulaC32H51N2O3+
Molecular Weight511.77 g/mol
Exact Mass511.39
IUPAC NameN-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(N(Cc2cc[n+](C)cc2)C(C)=O)cc1OC
InChIInChI=1S/C32H51N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-37-31-20-19-30(26-32(31)36-4)34(28(2)35)27-29-21-23-33(3)24-22-29/h19-24,26H,5-18,25,27H2,1-4H3/q+1
InChIKeyNNMQTANCRYQFIV-UHFFFAOYSA-N
XLogP7.93
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.77
LogP ≤ 57.93
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-(3-chloro-4-hexadecoxyphenyl)-N-[(1-ethylpyridin-1-ium-4-yl)methyl]acetamide
CID 19016054
N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(4-hexadecoxy-3-methoxyphenyl)acetamide iodide
CID 19015837
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
2-methoxy-N-[(3-methoxy-4-tetradecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
CID 19015136
N-[(3-chloro-4-hexadecoxyphenyl)methyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide iodide
CID 19016065
(3-methoxy-4-tetradecoxyphenyl)methyl N-benzoyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate
CID 19016094
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-N-phenyl-1-propylpyridin-1-ium-2-carboxamide iodide
CID 19015043
N-acetyl-4-hexadecoxy-3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]benzamide
CID 19016461
N-[(4-hexadecoxy-3-methoxyphenyl)methyl]-1-methyl-N-phenylpyridin-1-ium-2-carboxamide
CID 19015427
(3-methoxy-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-3-yl)methyl]carbamate
CID 19015122
(3-tert-butyl-4-tetradecoxyphenyl)methyl N-acetyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]carbamate
CID 19014946

Frequently Asked Questions

What is the IUPAC name of N-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide?
The IUPAC name of N-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide (CID 19015917) is N-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide.
What is the SMILES notation for N-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide?
The canonical SMILES for N-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide is CCCCCCCCCCCCCCCCOc1ccc(N(Cc2cc[n+](C)cc2)C(C)=O)cc1OC.
What is the InChIKey of N-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide?
The InChIKey is NNMQTANCRYQFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-37-31-20-19-30(26-32(31)36-4)34(28(2)35)27-29-21-23-33(3)24-22-29/h19-24,26H,5-18,25,27H2,1-4H3/q+1.
What are the key properties of N-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide?
N-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide has a molecular weight of 511.77 g/mol, XLogP of 7.93, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hexadecoxy-3-methoxyphenyl)-N-[(1-methylpyridin-1-ium-4-yl)methyl]acetamide is sourced from PubChem (CID 19015917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).