N,N-bis(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;butyl 1-methylpyridin-1-ium-3-carboxylate;ethyl 1-methylpyridin-1-ium-4-carboxylate;ethyl 2-(1-methylpyridin-1-ium-4-yl)acetate;N-ethyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]-2-phenylprop-2-enamide;ethyl 3-(1-methylpyridin-1-ium-4-yl)-3-oxopropanoate;hexyl 1-methylpyridin-1-ium-3-carboxylate;N-(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;(1-methylpyridin-1-ium-3-yl)-phenylmethanone;3-(1-methylpyridin-1-ium-3-yl)propan-1-ol;prop-2-enyl 1-methylpyridin-1-ium-4-carboxylate

C124H165N14O21+11 — CID 159869803

IUPACN,N-bis(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;butyl 1-methylpyridin-1-ium-3-carboxylate;ethyl 1-methylpyridin-1-ium-4-carboxylate;ethyl 2-(1-methylpyridin-1-ium-4-yl)acetate;N-ethyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]-2-phenylprop-2-enamide;ethyl 3-(1-methylpyridin-1-ium-4-yl)-3-oxopropanoate;hexyl 1-methylpyridin-1-ium-3-carboxylate;N-(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;(1-methylpyridin-1-ium-3-yl)-phenylmethanone;3-(1-methylpyridin-1-ium-3-yl)propan-1-ol;prop-2-enyl 1-methylpyridin-1-ium-4-carboxylate
SMILESC=C(C(=O)N(CC)Cc1cc[n+](C)cc1)c1ccccc1.C=CCOC(=O)c1cc[n+](C)cc1.CCCCCCOC(=O)c1ccc[n+](C)c1.CCCCOC(=O)c1ccc[n+](C)c1.CCOC(=O)CC(=O)c1cc[n+](C)cc1.CCOC(=O)Cc1cc[n+](C)cc1.CCOC(=O)c1cc[n+](C)cc1.C[n+]1ccc(C(=O)N(CCO)CCO)cc1.C[n+]1ccc(C(=O)NCCO)cc1.C[n+]1cccc(C(=O)c2ccccc2)c1.C[n+]1cccc(CCCO)c1
InChIInChI=1S/C18H21N2O.C13H20NO2.C13H12NO.C11H17N2O3.C11H14NO3.C11H16NO2.C10H14NO2.C10H12NO2.C9H12N2O2.C9H12NO2.C9H14NO/c1-4-20(14-16-10-12-19(3)13-11-16)18(21)15(2)17-8-6-5-7-9-17;1-3-4-5-6-10-16-13(15)12-8-7-9-14(2)11-12;1-14-9-5-8-12(10-14)13(15)11-6-3-2-4-7-11;1-12-4-2-10(3-5-12)11(16)13(6-8-14)7-9-15;1-3-15-11(14)8-10(13)9-4-6-12(2)7-5-9;1-3-4-8-14-11(13)10-6-5-7-12(2)9-10;1-3-13-10(12)8-9-4-6-11(2)7-5-9;1-3-8-13-10(12)9-4-6-11(2)7-5-9;1-11-5-2-8(3-6-11)9(13)10-4-7-12;1-3-12-9(11)8-4-6-10(2)7-5-8;1-10-6-2-4-9(8-10)5-3-7-11/h5-13H,2,4,14H2,1,3H3;7-9,11H,3-6,10H2,1-2H3;2-10H,1H3;2-5,14-15H,6-9H2,1H3;4-7H,3,8H2,1-2H3;5-7,9H,3-4,8H2,1-2H3;4-7H,3,8H2,1-2H3;3-7H,1,8H2,2H3;2-3,5-6,12H,4,7H2,1H3;4-7H,3H2,1-2H3;2,4,6,8,11H,3,5,7H2,1H3/q8*+1;;2*+1/p+1
InChIKeyNSEUPXVNXHTCDQ-UHFFFAOYSA-O
MW2187.76 g/mol
LogP9.44
Rot. Bonds40

About N,N-bis(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;butyl 1-methylpyridin-1-ium-3-carboxylate;ethyl 1-methylpyridin-1-ium-4-carboxylate;ethyl 2-(1-methylpyridin-1-ium-4-yl)acetate;N-ethyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]-2-phenylprop-2-enamide;ethyl 3-(1-methylpyridin-1-ium-4-yl)-3-oxopropanoate;hexyl 1-methylpyridin-1-ium-3-carboxylate;N-(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;(1-methylpyridin-1-ium-3-yl)-phenylmethanone;3-(1-methylpyridin-1-ium-3-yl)propan-1-ol;prop-2-enyl 1-methylpyridin-1-ium-4-carboxylate

N,N-bis(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;butyl 1-methylpyridin-1-ium-3-carboxylate;ethyl 1-methylpyridin-1-ium-4-carboxylate;ethyl 2-(1-methylpyridin-1-ium-4-yl)acetate;N-ethyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]-2-phenylprop-2-enamide;ethyl 3-(1-methylpyridin-1-ium-4-yl)-3-oxopropanoate;hexyl 1-methylpyridin-1-ium-3-carboxylate;N-(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;(1-methylpyridin-1-ium-3-yl)-phenylmethanone;3-(1-methylpyridin-1-ium-3-yl)propan-1-ol;prop-2-enyl 1-methylpyridin-1-ium-4-carboxylate (PubChem CID 159869803) has the molecular formula C124H165N14O21+11 and a molecular weight of 2187.76 g/mol. Its IUPAC name is N,N-bis(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;butyl 1-methylpyridin-1-ium-3-carboxylate;ethyl 1-methylpyridin-1-ium-4-carboxylate;ethyl 2-(1-methylpyridin-1-ium-4-yl)acetate;N-ethyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]-2-phenylprop-2-enamide;ethyl 3-(1-methylpyridin-1-ium-4-yl)-3-oxopropanoate;hexyl 1-methylpyridin-1-ium-3-carboxylate;N-(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;(1-methylpyridin-1-ium-3-yl)-phenylmethanone;3-(1-methylpyridin-1-ium-3-yl)propan-1-ol;prop-2-enyl 1-methylpyridin-1-ium-4-carboxylate.

Molecular Properties

Compound NameN,N-bis(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;butyl 1-methylpyridin-1-ium-3-carboxylate;ethyl 1-methylpyridin-1-ium-4-carboxylate;ethyl 2-(1-methylpyridin-1-ium-4-yl)acetate;N-ethyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]-2-phenylprop-2-enamide;ethyl 3-(1-methylpyridin-1-ium-4-yl)-3-oxopropanoate;hexyl 1-methylpyridin-1-ium-3-carboxylate;N-(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;(1-methylpyridin-1-ium-3-yl)-phenylmethanone;3-(1-methylpyridin-1-ium-3-yl)propan-1-ol;prop-2-enyl 1-methylpyridin-1-ium-4-carboxylate
PubChem CID159869803
Molecular FormulaC124H165N14O21+11
Molecular Weight2187.76 g/mol
Exact Mass2186.22
IUPAC NameN,N-bis(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;butyl 1-methylpyridin-1-ium-3-carboxylate;ethyl 1-methylpyridin-1-ium-4-carboxylate;ethyl 2-(1-methylpyridin-1-ium-4-yl)acetate;N-ethyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]-2-phenylprop-2-enamide;ethyl 3-(1-methylpyridin-1-ium-4-yl)-3-oxopropanoate;hexyl 1-methylpyridin-1-ium-3-carboxylate;N-(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;(1-methylpyridin-1-ium-3-yl)-phenylmethanone;3-(1-methylpyridin-1-ium-3-yl)propan-1-ol;prop-2-enyl 1-methylpyridin-1-ium-4-carboxylate
SMILESC=C(C(=O)N(CC)Cc1cc[n+](C)cc1)c1ccccc1.C=CCOC(=O)c1cc[n+](C)cc1.CCCCCCOC(=O)c1ccc[n+](C)c1.CCCCOC(=O)c1ccc[n+](C)c1.CCOC(=O)CC(=O)c1cc[n+](C)cc1.CCOC(=O)Cc1cc[n+](C)cc1.CCOC(=O)c1cc[n+](C)cc1.C[n+]1ccc(C(=O)N(CCO)CCO)cc1.C[n+]1ccc(C(=O)NCCO)cc1.C[n+]1cccc(C(=O)c2ccccc2)c1.C[n+]1cccc(CCCO)c1
InChIInChI=1S/C18H21N2O.C13H20NO2.C13H12NO.C11H17N2O3.C11H14NO3.C11H16NO2.C10H14NO2.C10H12NO2.C9H12N2O2.C9H12NO2.C9H14NO/c1-4-20(14-16-10-12-19(3)13-11-16)18(21)15(2)17-8-6-5-7-9-17;1-3-4-5-6-10-16-13(15)12-8-7-9-14(2)11-12;1-14-9-5-8-12(10-14)13(15)11-6-3-2-4-7-11;1-12-4-2-10(3-5-12)11(16)13(6-8-14)7-9-15;1-3-15-11(14)8-10(13)9-4-6-12(2)7-5-9;1-3-4-8-14-11(13)10-6-5-7-12(2)9-10;1-3-13-10(12)8-9-4-6-11(2)7-5-9;1-3-8-13-10(12)9-4-6-11(2)7-5-9;1-11-5-2-8(3-6-11)9(13)10-4-7-12;1-3-12-9(11)8-4-6-10(2)7-5-8;1-10-6-2-4-9(8-10)5-3-7-11/h5-13H,2,4,14H2,1,3H3;7-9,11H,3-6,10H2,1-2H3;2-10H,1H3;2-5,14-15H,6-9H2,1H3;4-7H,3,8H2,1-2H3;5-7,9H,3-4,8H2,1-2H3;4-7H,3,8H2,1-2H3;3-7H,1,8H2,2H3;2-3,5-6,12H,4,7H2,1H3;4-7H,3H2,1-2H3;2,4,6,8,11H,3,5,7H2,1H3/q8*+1;;2*+1/p+1
InChIKeyNSEUPXVNXHTCDQ-UHFFFAOYSA-O
XLogP9.44
TPSA385.26 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002187.76
LogP ≤ 59.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N,N-bis(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;butyl 1-methylpyridin-1-ium-3-carboxylate;ethyl 1-methylpyridin-1-ium-4-carboxylate;ethyl 2-(1-methylpyridin-1-ium-4-yl)acetate;N-ethyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]-2-phenylprop-2-enamide;ethyl 3-(1-methylpyridin-1-ium-4-yl)-3-oxopropanoate;hexyl 1-methylpyridin-1-ium-3-carboxylate;N-(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;(1-methylpyridin-1-ium-3-yl)-phenylmethanone;3-(1-methylpyridin-1-ium-3-yl)propan-1-ol;prop-2-enyl 1-methylpyridin-1-ium-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-[5-[3-[[[2-[3,5-bis[2-[[[3-[6-(3-ethoxycarbonyl-2-pyridinyl)pyridine-3-carbonyl]phenyl]methylamino]methyl]phenyl]phenyl]phenyl]methylamino]methyl]benzoyl]-2-pyridinyl]pyridine-3-carboxylate
CID 88227881
3-[(2S)-3-hydroxy-2-[[1-[[(2R)-2-[(1R)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
CID 155011708
3-[3-hydroxy-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoyl]oxy-2-[[1-[[(2S)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
CID 155011709
(2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanal;methyl (2S)-2-acetamido-3-pyridin-3-ylpropanoate;methyl (Z)-2-acetamido-3-pyridin-3-ylprop-2-enoate;methyl (2S)-2-amino-3-pyridin-3-ylpropanoate;methyl (2S)-2-(dibenzylamino)-3-pyridin-3-ylpropanoate;propanoic acid;pyridine-3-carbaldehyde
CID 157117863
N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;ethyl 3-oxo-3-pyridin-4-ylpropanoate;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;N-(2-hydroxyethyl)pyridine-4-carboxamide;methyl pyridine-4-carboxylate;phenyl(pyridin-4-yl)methanone;prop-2-enyl pyridine-4-carboxylate;1-pyridin-4-ylethanone;1-pyridin-4-ylpropan-1-one
CID 157166067
N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;ethyl 3-oxo-3-pyridin-4-ylpropanoate;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;prop-2-enyl pyridine-4-carboxylate;3-pyridin-3-ylpropan-1-ol
CID 157293539
3-Hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;3-hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
CID 157381820
3-Hydroxy-2-[[1-[[2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]butanoic acid;[3-[(1-hydroxy-3-oxobutan-2-yl)carbamoyl]pyridin-1-ium-1-yl]methyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 157391314
[3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;pentachloride
CID 157694943
1-O-benzyl 4-O-methyl 2-methylpiperidine-1,4-dicarboxylate;tert-butyl 4-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-2-methylpiperidine-1-carboxylate;2,4-dimethylpyridine;bis(methyl 1,2-dimethylpiperidine-4-carboxylate);methyl 2-methylpiperidine-4-carboxylate;methyl 2-methylpyridine-4-carboxylate;2-methylpyridine-4-carboxylic acid
CID 157859258
(E)-4-(6-ethyl-3-pyridinyl)but-3-enoic acid;(E)-4-(6-methyl-3-pyridinyl)but-3-enoic acid;6-(2-morpholin-4-ylethyl)pyridine-3-carboxylic acid;6-(2-piperazin-1-ylethyl)pyridine-3-carboxylic acid;6-(2-piperidin-1-ylethyl)pyridine-3-carboxylic acid;(E)-4-pyridin-3-ylbut-3-enoic acid;(E)-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoic acid;1-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]ethanone
CID 158009890
[3-[(3S)-3,4-dimethylpentanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-[(3S)-4-hydroxy-3-methylbutanoyl]pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[3-(3-methylbutanoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;[(2R)-2-[[1-[[(3S)-3-methyl-4-phenylbutanoyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propyl] 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-carboxylate;(3-methylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate
CID 158076745

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;butyl 1-methylpyridin-1-ium-3-carboxylate;ethyl 1-methylpyridin-1-ium-4-carboxylate;ethyl 2-(1-methylpyridin-1-ium-4-yl)acetate;N-ethyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]-2-phenylprop-2-enamide;ethyl 3-(1-methylpyridin-1-ium-4-yl)-3-oxopropanoate;hexyl 1-methylpyridin-1-ium-3-carboxylate;N-(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;(1-methylpyridin-1-ium-3-yl)-phenylmethanone;3-(1-methylpyridin-1-ium-3-yl)propan-1-ol;prop-2-enyl 1-methylpyridin-1-ium-4-carboxylate?
The IUPAC name of N,N-bis(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;butyl 1-methylpyridin-1-ium-3-carboxylate;ethyl 1-methylpyridin-1-ium-4-carboxylate;ethyl 2-(1-methylpyridin-1-ium-4-yl)acetate;N-ethyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]-2-phenylprop-2-enamide;ethyl 3-(1-methylpyridin-1-ium-4-yl)-3-oxopropanoate;hexyl 1-methylpyridin-1-ium-3-carboxylate;N-(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;(1-methylpyridin-1-ium-3-yl)-phenylmethanone;3-(1-methylpyridin-1-ium-3-yl)propan-1-ol;prop-2-enyl 1-methylpyridin-1-ium-4-carboxylate (CID 159869803) is N,N-bis(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;butyl 1-methylpyridin-1-ium-3-carboxylate;ethyl 1-methylpyridin-1-ium-4-carboxylate;ethyl 2-(1-methylpyridin-1-ium-4-yl)acetate;N-ethyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]-2-phenylprop-2-enamide;ethyl 3-(1-methylpyridin-1-ium-4-yl)-3-oxopropanoate;hexyl 1-methylpyridin-1-ium-3-carboxylate;N-(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;(1-methylpyridin-1-ium-3-yl)-phenylmethanone;3-(1-methylpyridin-1-ium-3-yl)propan-1-ol;prop-2-enyl 1-methylpyridin-1-ium-4-carboxylate.
What is the SMILES notation for N,N-bis(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;butyl 1-methylpyridin-1-ium-3-carboxylate;ethyl 1-methylpyridin-1-ium-4-carboxylate;ethyl 2-(1-methylpyridin-1-ium-4-yl)acetate;N-ethyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]-2-phenylprop-2-enamide;ethyl 3-(1-methylpyridin-1-ium-4-yl)-3-oxopropanoate;hexyl 1-methylpyridin-1-ium-3-carboxylate;N-(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;(1-methylpyridin-1-ium-3-yl)-phenylmethanone;3-(1-methylpyridin-1-ium-3-yl)propan-1-ol;prop-2-enyl 1-methylpyridin-1-ium-4-carboxylate?
The canonical SMILES for N,N-bis(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;butyl 1-methylpyridin-1-ium-3-carboxylate;ethyl 1-methylpyridin-1-ium-4-carboxylate;ethyl 2-(1-methylpyridin-1-ium-4-yl)acetate;N-ethyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]-2-phenylprop-2-enamide;ethyl 3-(1-methylpyridin-1-ium-4-yl)-3-oxopropanoate;hexyl 1-methylpyridin-1-ium-3-carboxylate;N-(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;(1-methylpyridin-1-ium-3-yl)-phenylmethanone;3-(1-methylpyridin-1-ium-3-yl)propan-1-ol;prop-2-enyl 1-methylpyridin-1-ium-4-carboxylate is C=C(C(=O)N(CC)Cc1cc[n+](C)cc1)c1ccccc1.C=CCOC(=O)c1cc[n+](C)cc1.CCCCCCOC(=O)c1ccc[n+](C)c1.CCCCOC(=O)c1ccc[n+](C)c1.CCOC(=O)CC(=O)c1cc[n+](C)cc1.CCOC(=O)Cc1cc[n+](C)cc1.CCOC(=O)c1cc[n+](C)cc1.C[n+]1ccc(C(=O)N(CCO)CCO)cc1.C[n+]1ccc(C(=O)NCCO)cc1.C[n+]1cccc(C(=O)c2ccccc2)c1.C[n+]1cccc(CCCO)c1.
What is the InChIKey of N,N-bis(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;butyl 1-methylpyridin-1-ium-3-carboxylate;ethyl 1-methylpyridin-1-ium-4-carboxylate;ethyl 2-(1-methylpyridin-1-ium-4-yl)acetate;N-ethyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]-2-phenylprop-2-enamide;ethyl 3-(1-methylpyridin-1-ium-4-yl)-3-oxopropanoate;hexyl 1-methylpyridin-1-ium-3-carboxylate;N-(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;(1-methylpyridin-1-ium-3-yl)-phenylmethanone;3-(1-methylpyridin-1-ium-3-yl)propan-1-ol;prop-2-enyl 1-methylpyridin-1-ium-4-carboxylate?
The InChIKey is NSEUPXVNXHTCDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N2O.C13H20NO2.C13H12NO.C11H17N2O3.C11H14NO3.C11H16NO2.C10H14NO2.C10H12NO2.C9H12N2O2.C9H12NO2.C9H14NO/c1-4-20(14-16-10-12-19(3)13-11-16)18(21)15(2)17-8-6-5-7-9-17;1-3-4-5-6-10-16-13(15)12-8-7-9-14(2)11-12;1-14-9-5-8-12(10-14)13(15)11-6-3-2-4-7-11;1-12-4-2-10(3-5-12)11(16)13(6-8-14)7-9-15;1-3-15-11(14)8-10(13)9-4-6-12(2)7-5-9;1-3-4-8-14-11(13)10-6-5-7-12(2)9-10;1-3-13-10(12)8-9-4-6-11(2)7-5-9;1-3-8-13-10(12)9-4-6-11(2)7-5-9;1-11-5-2-8(3-6-11)9(13)10-4-7-12;1-3-12-9(11)8-4-6-10(2)7-5-8;1-10-6-2-4-9(8-10)5-3-7-11/h5-13H,2,4,14H2,1,3H3;7-9,11H,3-6,10H2,1-2H3;2-10H,1H3;2-5,14-15H,6-9H2,1H3;4-7H,3,8H2,1-2H3;5-7,9H,3-4,8H2,1-2H3;4-7H,3,8H2,1-2H3;3-7H,1,8H2,2H3;2-3,5-6,12H,4,7H2,1H3;4-7H,3H2,1-2H3;2,4,6,8,11H,3,5,7H2,1H3/q8*+1;;2*+1/p+1.
What are the key properties of N,N-bis(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;butyl 1-methylpyridin-1-ium-3-carboxylate;ethyl 1-methylpyridin-1-ium-4-carboxylate;ethyl 2-(1-methylpyridin-1-ium-4-yl)acetate;N-ethyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]-2-phenylprop-2-enamide;ethyl 3-(1-methylpyridin-1-ium-4-yl)-3-oxopropanoate;hexyl 1-methylpyridin-1-ium-3-carboxylate;N-(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;(1-methylpyridin-1-ium-3-yl)-phenylmethanone;3-(1-methylpyridin-1-ium-3-yl)propan-1-ol;prop-2-enyl 1-methylpyridin-1-ium-4-carboxylate?
N,N-bis(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;butyl 1-methylpyridin-1-ium-3-carboxylate;ethyl 1-methylpyridin-1-ium-4-carboxylate;ethyl 2-(1-methylpyridin-1-ium-4-yl)acetate;N-ethyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]-2-phenylprop-2-enamide;ethyl 3-(1-methylpyridin-1-ium-4-yl)-3-oxopropanoate;hexyl 1-methylpyridin-1-ium-3-carboxylate;N-(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;(1-methylpyridin-1-ium-3-yl)-phenylmethanone;3-(1-methylpyridin-1-ium-3-yl)propan-1-ol;prop-2-enyl 1-methylpyridin-1-ium-4-carboxylate has a molecular weight of 2187.76 g/mol, XLogP of 9.44, 40 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;butyl 1-methylpyridin-1-ium-3-carboxylate;ethyl 1-methylpyridin-1-ium-4-carboxylate;ethyl 2-(1-methylpyridin-1-ium-4-yl)acetate;N-ethyl-N-[(1-methylpyridin-1-ium-4-yl)methyl]-2-phenylprop-2-enamide;ethyl 3-(1-methylpyridin-1-ium-4-yl)-3-oxopropanoate;hexyl 1-methylpyridin-1-ium-3-carboxylate;N-(2-hydroxyethyl)-1-methylpyridin-1-ium-4-carboxamide;(1-methylpyridin-1-ium-3-yl)-phenylmethanone;3-(1-methylpyridin-1-ium-3-yl)propan-1-ol;prop-2-enyl 1-methylpyridin-1-ium-4-carboxylate is sourced from PubChem (CID 159869803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).