2-[N-(2-hydroxyethyl)-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]anilino]ethanol

C19H27N4O2+ — CID 76699896

IUPAC2-[N-(2-hydroxyethyl)-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]anilino]ethanol
SMILESCC(=NN(C)c1ccc(N(CCO)CCO)cc1)c1cccc[n+]1C
InChIInChI=1S/C19H27N4O2/c1-16(19-6-4-5-11-21(19)2)20-22(3)17-7-9-18(10-8-17)23(12-14-24)13-15-25/h4-11,24-25H,12-15H2,1-3H3/q+1
InChIKeyLACJUMSGIZAQPE-UHFFFAOYSA-N
MW343.45 g/mol
LogP1.16
Rot. Bonds8

About 2-[N-(2-hydroxyethyl)-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]anilino]ethanol

2-[N-(2-hydroxyethyl)-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]anilino]ethanol (PubChem CID 76699896) has the molecular formula C19H27N4O2+ and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]anilino]ethanol.

Molecular Properties

Compound Name2-[N-(2-hydroxyethyl)-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]anilino]ethanol
PubChem CID76699896
Molecular FormulaC19H27N4O2+
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name2-[N-(2-hydroxyethyl)-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]anilino]ethanol
SMILESCC(=NN(C)c1ccc(N(CCO)CCO)cc1)c1cccc[n+]1C
InChIInChI=1S/C19H27N4O2/c1-16(19-6-4-5-11-21(19)2)20-22(3)17-7-9-18(10-8-17)23(12-14-24)13-15-25/h4-11,24-25H,12-15H2,1-3H3/q+1
InChIKeyLACJUMSGIZAQPE-UHFFFAOYSA-N
XLogP1.16
TPSA63.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-(2-hydroxyethyl)-4-[(1-methylpyridin-1-ium-2-yl)diazenyl]anilino]ethanol
CID 135182893
N-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine
CID 76699887
4-N,4-N-diethyl-1-N-methyl-1-N-[1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]benzene-1,4-diamine
CID 76699788
N-methyl-N-[1-(1-methylpyridin-1-ium-4-yl)ethylideneamino]aniline
CID 71404149
acetic acid;2-[N-(2-hydroxyethyl)anilino]ethanol
CID 22412424
2-[2-hydroxyethyl-(1-methylquinolin-1-ium-7-yl)amino]ethanol
CID 11588847
N-[3-hydroxy-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]phenyl]acetamide
CID 136630205
N-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine
CID 76699858
2-[N-(2-hydroxyethyl)anilino]ethanol;hydrobromide
CID 21388011
1-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]ethanone
CID 134216748
2-[N-(2-hydroxyethyl)-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]anilino]ethanol
CID 59000091
2-[4-[2-benzyl-2-(dimethylamino)butyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 143086405

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-hydroxyethyl)-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]anilino]ethanol?
The IUPAC name of 2-[N-(2-hydroxyethyl)-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]anilino]ethanol (CID 76699896) is 2-[N-(2-hydroxyethyl)-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]anilino]ethanol.
What is the SMILES notation for 2-[N-(2-hydroxyethyl)-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]anilino]ethanol?
The canonical SMILES for 2-[N-(2-hydroxyethyl)-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]anilino]ethanol is CC(=NN(C)c1ccc(N(CCO)CCO)cc1)c1cccc[n+]1C.
What is the InChIKey of 2-[N-(2-hydroxyethyl)-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]anilino]ethanol?
The InChIKey is LACJUMSGIZAQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N4O2/c1-16(19-6-4-5-11-21(19)2)20-22(3)17-7-9-18(10-8-17)23(12-14-24)13-15-25/h4-11,24-25H,12-15H2,1-3H3/q+1.
What are the key properties of 2-[N-(2-hydroxyethyl)-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]anilino]ethanol?
2-[N-(2-hydroxyethyl)-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]anilino]ethanol has a molecular weight of 343.45 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxyethyl)-4-[methyl-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]amino]anilino]ethanol is sourced from PubChem (CID 76699896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).