N-acetyl-3-methoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide

C31H47IN2O4 — CID 10100640

IUPACN-acetyl-3-methoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1OC.[I-]
InChIInChI=1S/C31H47N2O4.HI/c1-5-6-7-8-9-10-11-12-13-14-15-18-23-37-29-21-20-27(24-30(29)36-4)31(35)33(26(2)34)25-28-19-16-17-22-32(28)3;/h16-17,19-22,24H,5-15,18,23,25H2,1-4H3;1H/q+1;/p-1
InChIKeyHBRDSTOKHFRMHL-UHFFFAOYSA-M
MW638.63 g/mol
LogP3.79
Rot. Bonds18

About N-acetyl-3-methoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide

N-acetyl-3-methoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide (PubChem CID 10100640) has the molecular formula C31H47IN2O4 and a molecular weight of 638.63 g/mol. Its IUPAC name is N-acetyl-3-methoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide.

Molecular Properties

Compound NameN-acetyl-3-methoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide
PubChem CID10100640
Molecular FormulaC31H47IN2O4
Molecular Weight638.63 g/mol
Exact Mass638.26
IUPAC NameN-acetyl-3-methoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1OC.[I-]
InChIInChI=1S/C31H47N2O4.HI/c1-5-6-7-8-9-10-11-12-13-14-15-18-23-37-29-21-20-27(24-30(29)36-4)31(35)33(26(2)34)25-28-19-16-17-22-32(28)3;/h16-17,19-22,24H,5-15,18,23,25H2,1-4H3;1H/q+1;/p-1
InChIKeyHBRDSTOKHFRMHL-UHFFFAOYSA-M
XLogP3.79
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.63
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 2352168
1-({3-[2-(2,4-Dichlorophenyl)ethoxy]-4-methoxyphenyl}carbonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 10185372
1-({3-[2-(2,4-Dichlorophenyl)ethoxy]-4-ethoxyphenyl}carbonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 11752638
(3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone
CID 49806372
2-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone
CID 49856086
3-Methoxy-4-(pyridin-4-ylmethoxy)benzaldehyde
CID 759793
3,4,5-trimethoxy-N-3-pyridylbenzamide
CID 678080
1-({3-[2-(2,4-Dichlorophenyl)ethoxy]-4-methoxyphenyl}carbonyl)-4-(pyridin-2-ylmethyl)piperazine
CID 11237358
4-(3,4-dimethoxyphenyl)-4-oxo-N-(pyridin-3-yl)butanamide
CID 971201
N-[1-(3,4-dimethoxyphenyl)ethyl]pyridine-4-carboxamide
CID 2970831
N-[2-[(3-propoxybenzoyl)amino]ethyl]pyridine-2-carboxamide
CID 2985341
Pyridine-2-carboxylic acid [3-(4-isopropoxy-benzoylamino)-propyl]-amide
CID 2985370

Frequently Asked Questions

What is the IUPAC name of N-acetyl-3-methoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide?
The IUPAC name of N-acetyl-3-methoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide (CID 10100640) is N-acetyl-3-methoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide.
What is the SMILES notation for N-acetyl-3-methoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide?
The canonical SMILES for N-acetyl-3-methoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide is CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1OC.[I-].
What is the InChIKey of N-acetyl-3-methoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide?
The InChIKey is HBRDSTOKHFRMHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H47N2O4.HI/c1-5-6-7-8-9-10-11-12-13-14-15-18-23-37-29-21-20-27(24-30(29)36-4)31(35)33(26(2)34)25-28-19-16-17-22-32(28)3;/h16-17,19-22,24H,5-15,18,23,25H2,1-4H3;1H/q+1;/p-1.
What are the key properties of N-acetyl-3-methoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide?
N-acetyl-3-methoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide has a molecular weight of 638.63 g/mol, XLogP of 3.79, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-3-methoxy-N-[(1-methylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide is sourced from PubChem (CID 10100640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).