(E)-N-[(E)-(1-butylpyridin-1-ium-3-yl)methylideneamino]-3H-1-benzothiophen-2-imine

C18H20N3S+ — CID 172931123

IUPAC(E)-N-[(E)-(1-butylpyridin-1-ium-3-yl)methylideneamino]-3H-1-benzothiophen-2-imine
SMILESCCCC[n+]1cccc(/C=N/N=C2/Cc3ccccc3S2)c1
InChIInChI=1S/C18H20N3S/c1-2-3-10-21-11-6-7-15(14-21)13-19-20-18-12-16-8-4-5-9-17(16)22-18/h4-9,11,13-14H,2-3,10,12H2,1H3/q+1/b19-13+,20-18-
InChIKeyZYVQTAIXLOAFHM-CDOHVDKQSA-N
MW310.45 g/mol
LogP3.86
Rot. Bonds5

About (E)-N-[(E)-(1-butylpyridin-1-ium-3-yl)methylideneamino]-3H-1-benzothiophen-2-imine

(E)-N-[(E)-(1-butylpyridin-1-ium-3-yl)methylideneamino]-3H-1-benzothiophen-2-imine (PubChem CID 172931123) has the molecular formula C18H20N3S+ and a molecular weight of 310.45 g/mol. Its IUPAC name is (E)-N-[(E)-(1-butylpyridin-1-ium-3-yl)methylideneamino]-3H-1-benzothiophen-2-imine.

Molecular Properties

Compound Name(E)-N-[(E)-(1-butylpyridin-1-ium-3-yl)methylideneamino]-3H-1-benzothiophen-2-imine
PubChem CID172931123
Molecular FormulaC18H20N3S+
Molecular Weight310.45 g/mol
Exact Mass310.14
IUPAC Name(E)-N-[(E)-(1-butylpyridin-1-ium-3-yl)methylideneamino]-3H-1-benzothiophen-2-imine
SMILESCCCC[n+]1cccc(/C=N/N=C2/Cc3ccccc3S2)c1
InChIInChI=1S/C18H20N3S/c1-2-3-10-21-11-6-7-15(14-21)13-19-20-18-12-16-8-4-5-9-17(16)22-18/h4-9,11,13-14H,2-3,10,12H2,1H3/q+1/b19-13+,20-18-
InChIKeyZYVQTAIXLOAFHM-CDOHVDKQSA-N
XLogP3.86
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[(E)-(1-butylpyridin-1-ium-3-yl)methylideneamino]-3H-1-benzothiophen-2-imine with MolForge

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Launch Full Analysis

Related Compounds

1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
4-[3-[[(3,4,5-trimethyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate
CID 87597603
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-butyl-3-ethylpyridin-1-ium
CID 66672600
1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
CID 172850562
3-bromo-1-butylpyridin-1-ium iodide
CID 139697439
1-propylpyridin-1-ium-3-carbaldehyde
CID 19897042
bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane
CID 141205317
1-butyl-3-pentylpyridin-1-ium
CID 11845919
butanoate;1-butyl-3-methylpyridin-1-ium
CID 122507043
1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium
CID 132574961

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-(1-butylpyridin-1-ium-3-yl)methylideneamino]-3H-1-benzothiophen-2-imine?
The IUPAC name of (E)-N-[(E)-(1-butylpyridin-1-ium-3-yl)methylideneamino]-3H-1-benzothiophen-2-imine (CID 172931123) is (E)-N-[(E)-(1-butylpyridin-1-ium-3-yl)methylideneamino]-3H-1-benzothiophen-2-imine.
What is the SMILES notation for (E)-N-[(E)-(1-butylpyridin-1-ium-3-yl)methylideneamino]-3H-1-benzothiophen-2-imine?
The canonical SMILES for (E)-N-[(E)-(1-butylpyridin-1-ium-3-yl)methylideneamino]-3H-1-benzothiophen-2-imine is CCCC[n+]1cccc(/C=N/N=C2/Cc3ccccc3S2)c1.
What is the InChIKey of (E)-N-[(E)-(1-butylpyridin-1-ium-3-yl)methylideneamino]-3H-1-benzothiophen-2-imine?
The InChIKey is ZYVQTAIXLOAFHM-CDOHVDKQSA-N. The full InChI is InChI=1S/C18H20N3S/c1-2-3-10-21-11-6-7-15(14-21)13-19-20-18-12-16-8-4-5-9-17(16)22-18/h4-9,11,13-14H,2-3,10,12H2,1H3/q+1/b19-13+,20-18-.
What are the key properties of (E)-N-[(E)-(1-butylpyridin-1-ium-3-yl)methylideneamino]-3H-1-benzothiophen-2-imine?
(E)-N-[(E)-(1-butylpyridin-1-ium-3-yl)methylideneamino]-3H-1-benzothiophen-2-imine has a molecular weight of 310.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-(1-butylpyridin-1-ium-3-yl)methylideneamino]-3H-1-benzothiophen-2-imine is sourced from PubChem (CID 172931123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).