(E)-2-(5-methyltetrazol-1-yl)-3-phenyl-1-(4-propylpiperazin-4-ium-1-yl)prop-2-en-1-one

C18H25N6O+ — CID 7832344

IUPAC(E)-2-(5-methyltetrazol-1-yl)-3-phenyl-1-(4-propylpiperazin-4-ium-1-yl)prop-2-en-1-one
SMILESCCC[NH+]1CCN(C(=O)/C(=C\c2ccccc2)n2nnnc2C)CC1
InChIInChI=1S/C18H24N6O/c1-3-9-22-10-12-23(13-11-22)18(25)17(24-15(2)19-20-21-24)14-16-7-5-4-6-8-16/h4-8,14H,3,9-13H2,1-2H3/p+1/b17-14+
InChIKeyIWBLZVHMRBVDPL-SAPNQHFASA-O
MW341.44 g/mol
LogP0.12
Rot. Bonds5

About (E)-2-(5-methyltetrazol-1-yl)-3-phenyl-1-(4-propylpiperazin-4-ium-1-yl)prop-2-en-1-one

(E)-2-(5-methyltetrazol-1-yl)-3-phenyl-1-(4-propylpiperazin-4-ium-1-yl)prop-2-en-1-one (PubChem CID 7832344) has the molecular formula C18H25N6O+ and a molecular weight of 341.44 g/mol. Its IUPAC name is (E)-2-(5-methyltetrazol-1-yl)-3-phenyl-1-(4-propylpiperazin-4-ium-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(5-methyltetrazol-1-yl)-3-phenyl-1-(4-propylpiperazin-4-ium-1-yl)prop-2-en-1-one
PubChem CID7832344
Molecular FormulaC18H25N6O+
Molecular Weight341.44 g/mol
Exact Mass341.21
IUPAC Name(E)-2-(5-methyltetrazol-1-yl)-3-phenyl-1-(4-propylpiperazin-4-ium-1-yl)prop-2-en-1-one
SMILESCCC[NH+]1CCN(C(=O)/C(=C\c2ccccc2)n2nnnc2C)CC1
InChIInChI=1S/C18H24N6O/c1-3-9-22-10-12-23(13-11-22)18(25)17(24-15(2)19-20-21-24)14-16-7-5-4-6-8-16/h4-8,14H,3,9-13H2,1-2H3/p+1/b17-14+
InChIKeyIWBLZVHMRBVDPL-SAPNQHFASA-O
XLogP0.12
TPSA68.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-methyltetrazol-1-yl)-3-phenyl-1-(4-propylpiperazin-4-ium-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-2-(5-methyltetrazol-1-yl)-3-phenyl-1-(4-propylpiperazin-4-ium-1-yl)prop-2-en-1-one (CID 7832344) is (E)-2-(5-methyltetrazol-1-yl)-3-phenyl-1-(4-propylpiperazin-4-ium-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-(5-methyltetrazol-1-yl)-3-phenyl-1-(4-propylpiperazin-4-ium-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-2-(5-methyltetrazol-1-yl)-3-phenyl-1-(4-propylpiperazin-4-ium-1-yl)prop-2-en-1-one is CCC[NH+]1CCN(C(=O)/C(=C\c2ccccc2)n2nnnc2C)CC1.
What is the InChIKey of (E)-2-(5-methyltetrazol-1-yl)-3-phenyl-1-(4-propylpiperazin-4-ium-1-yl)prop-2-en-1-one?
The InChIKey is IWBLZVHMRBVDPL-SAPNQHFASA-O. The full InChI is InChI=1S/C18H24N6O/c1-3-9-22-10-12-23(13-11-22)18(25)17(24-15(2)19-20-21-24)14-16-7-5-4-6-8-16/h4-8,14H,3,9-13H2,1-2H3/p+1/b17-14+.
What are the key properties of (E)-2-(5-methyltetrazol-1-yl)-3-phenyl-1-(4-propylpiperazin-4-ium-1-yl)prop-2-en-1-one?
(E)-2-(5-methyltetrazol-1-yl)-3-phenyl-1-(4-propylpiperazin-4-ium-1-yl)prop-2-en-1-one has a molecular weight of 341.44 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-methyltetrazol-1-yl)-3-phenyl-1-(4-propylpiperazin-4-ium-1-yl)prop-2-en-1-one is sourced from PubChem (CID 7832344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).