(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methylthiophen-2-yl)methanimine

C17H21ClN3S+ — CID 6886002

IUPAC(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methylthiophen-2-yl)methanimine
SMILESCc1ccsc1/C=N/N1CC[NH+](Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H20ClN3S/c1-14-6-11-22-17(14)12-19-21-9-7-20(8-10-21)13-15-4-2-3-5-16(15)18/h2-6,11-12H,7-10,13H2,1H3/p+1/b19-12+
InChIKeyVOVVYKICEUVJND-XDHOZWIPSA-O
MW334.90 g/mol
LogP2.44
Rot. Bonds4

About (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methylthiophen-2-yl)methanimine

(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methylthiophen-2-yl)methanimine (PubChem CID 6886002) has the molecular formula C17H21ClN3S+ and a molecular weight of 334.90 g/mol. Its IUPAC name is (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methylthiophen-2-yl)methanimine.

Molecular Properties

Compound Name(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methylthiophen-2-yl)methanimine
PubChem CID6886002
Molecular FormulaC17H21ClN3S+
Molecular Weight334.90 g/mol
Exact Mass334.11
IUPAC Name(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methylthiophen-2-yl)methanimine
SMILESCc1ccsc1/C=N/N1CC[NH+](Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H20ClN3S/c1-14-6-11-22-17(14)12-19-21-9-7-20(8-10-21)13-15-4-2-3-5-16(15)18/h2-6,11-12H,7-10,13H2,1H3/p+1/b19-12+
InChIKeyVOVVYKICEUVJND-XDHOZWIPSA-O
XLogP2.44
TPSA20.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.90
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methylthiophen-2-yl)methanimine?
The IUPAC name of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methylthiophen-2-yl)methanimine (CID 6886002) is (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methylthiophen-2-yl)methanimine.
What is the SMILES notation for (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methylthiophen-2-yl)methanimine?
The canonical SMILES for (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methylthiophen-2-yl)methanimine is Cc1ccsc1/C=N/N1CC[NH+](Cc2ccccc2Cl)CC1.
What is the InChIKey of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methylthiophen-2-yl)methanimine?
The InChIKey is VOVVYKICEUVJND-XDHOZWIPSA-O. The full InChI is InChI=1S/C17H20ClN3S/c1-14-6-11-22-17(14)12-19-21-9-7-20(8-10-21)13-15-4-2-3-5-16(15)18/h2-6,11-12H,7-10,13H2,1H3/p+1/b19-12+.
What are the key properties of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methylthiophen-2-yl)methanimine?
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methylthiophen-2-yl)methanimine has a molecular weight of 334.90 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methylthiophen-2-yl)methanimine is sourced from PubChem (CID 6886002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).