N-[1-(4-hexadecoxy-2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide

C32H51N2O2+ — CID 19016195

IUPACN-[1-(4-hexadecoxy-2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(C)NC(=O)c2cccc[n+]2C)c(C)c1
InChIInChI=1S/C32H50N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-36-29-22-23-30(27(2)26-29)28(3)33-32(35)31-21-18-19-24-34(31)4/h18-19,21-24,26,28H,5-17,20,25H2,1-4H3/p+1
InChIKeyVZQCKXXMGGIVHM-UHFFFAOYSA-O
MW495.77 g/mol
LogP8.17
Rot. Bonds19

About N-[1-(4-hexadecoxy-2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide

N-[1-(4-hexadecoxy-2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide (PubChem CID 19016195) has the molecular formula C32H51N2O2+ and a molecular weight of 495.77 g/mol. Its IUPAC name is N-[1-(4-hexadecoxy-2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-hexadecoxy-2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide
PubChem CID19016195
Molecular FormulaC32H51N2O2+
Molecular Weight495.77 g/mol
Exact Mass495.39
IUPAC NameN-[1-(4-hexadecoxy-2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(C)NC(=O)c2cccc[n+]2C)c(C)c1
InChIInChI=1S/C32H50N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-36-29-22-23-30(27(2)26-29)28(3)33-32(35)31-21-18-19-24-34(31)4/h18-19,21-24,26,28H,5-17,20,25H2,1-4H3/p+1
InChIKeyVZQCKXXMGGIVHM-UHFFFAOYSA-O
XLogP8.17
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.77
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[1-(3-tert-butyl-4-hexadecoxyphenyl)ethyl]-1-ethylpyridin-1-ium-2-carboxamide iodide
CID 19015059
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-ethoxybenzamide
CID 94843664
1-ethyl-N-[(2-methyl-4-tetradecoxyphenyl)methyl]-N-phenylpyridin-1-ium-2-carboxamide iodide
CID 19015551
N-acetyl-2-(4-hexadecoxy-2-methylphenoxy)-N-[(1-methylpyridin-1-ium-2-yl)methyl]acetamide
CID 19015761
2-N,6-N-bis[(1R)-1-(6-hexoxynaphthalen-2-yl)ethyl]pyridine-2,6-dicarboxamide
CID 146672049
N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]hexan-1-amine
CID 60661709
N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid
CID 2924198
N-[(4-dodecoxy-2-methylphenyl)methyl]-1-ethylpyridin-1-ium-3-carboxamide iodide
CID 19015943
N-(2-butoxyphenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072263
(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone
CID 90192160
2-methyl-4-nonoxyaniline
CID 43128997
5-(3-methyl-4-propan-2-ylphenoxy)-N-propylpentan-1-amine
CID 63498576

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hexadecoxy-2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide?
The IUPAC name of N-[1-(4-hexadecoxy-2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide (CID 19016195) is N-[1-(4-hexadecoxy-2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[1-(4-hexadecoxy-2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[1-(4-hexadecoxy-2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide is CCCCCCCCCCCCCCCCOc1ccc(C(C)NC(=O)c2cccc[n+]2C)c(C)c1.
What is the InChIKey of N-[1-(4-hexadecoxy-2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide?
The InChIKey is VZQCKXXMGGIVHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H50N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-36-29-22-23-30(27(2)26-29)28(3)33-32(35)31-21-18-19-24-34(31)4/h18-19,21-24,26,28H,5-17,20,25H2,1-4H3/p+1.
What are the key properties of N-[1-(4-hexadecoxy-2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide?
N-[1-(4-hexadecoxy-2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide has a molecular weight of 495.77 g/mol, XLogP of 8.17, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hexadecoxy-2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 19016195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).