(Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine

C26H30N3O2+ — CID 7271887

IUPAC(Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine
SMILESCOc1cccc(/C=N\N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1OC
InChIInChI=1S/C26H29N3O2/c1-30-24-15-9-14-23(26(24)31-2)20-27-29-18-16-28(17-19-29)25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,20,25H,16-19H2,1-2H3/p+1/b27-20-
InChIKeyXHYFNFAUVKKOIK-OOAXWGSJSA-O
MW416.55 g/mol
LogP3.03
Rot. Bonds7

About (Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine

(Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine (PubChem CID 7271887) has the molecular formula C26H30N3O2+ and a molecular weight of 416.55 g/mol. Its IUPAC name is (Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine.

Molecular Properties

Compound Name(Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine
PubChem CID7271887
Molecular FormulaC26H30N3O2+
Molecular Weight416.55 g/mol
Exact Mass416.23
IUPAC Name(Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine
SMILESCOc1cccc(/C=N\N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1OC
InChIInChI=1S/C26H29N3O2/c1-30-24-15-9-14-23(26(24)31-2)20-27-29-18-16-28(17-19-29)25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,20,25H,16-19H2,1-2H3/p+1/b27-20-
InChIKeyXHYFNFAUVKKOIK-OOAXWGSJSA-O
XLogP3.03
TPSA38.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine?
The IUPAC name of (Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine (CID 7271887) is (Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine.
What is the SMILES notation for (Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine?
The canonical SMILES for (Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine is COc1cccc(/C=N\N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1OC.
What is the InChIKey of (Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine?
The InChIKey is XHYFNFAUVKKOIK-OOAXWGSJSA-O. The full InChI is InChI=1S/C26H29N3O2/c1-30-24-15-9-14-23(26(24)31-2)20-27-29-18-16-28(17-19-29)25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,20,25H,16-19H2,1-2H3/p+1/b27-20-.
What are the key properties of (Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine?
(Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine has a molecular weight of 416.55 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine is sourced from PubChem (CID 7271887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).