2-[(E)-(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]-6-prop-2-enylphenol

C27H30N3O+ — CID 135849095

IUPAC2-[(E)-(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(/C=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1O
InChIInChI=1S/C27H29N3O/c1-2-10-24-15-9-16-25(27(24)31)21-28-30-19-17-29(18-20-30)26(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h2-9,11-16,21,26,31H,1,10,17-20H2/p+1/b28-21+
InChIKeyNQHVBQNYKMADPK-SGWCAAJKSA-O
MW412.56 g/mol
LogP3.44
Rot. Bonds7

About 2-[(E)-(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]-6-prop-2-enylphenol

2-[(E)-(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]-6-prop-2-enylphenol (PubChem CID 135849095) has the molecular formula C27H30N3O+ and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[(E)-(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]-6-prop-2-enylphenol.

Molecular Properties

Compound Name2-[(E)-(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]-6-prop-2-enylphenol
PubChem CID135849095
Molecular FormulaC27H30N3O+
Molecular Weight412.56 g/mol
Exact Mass412.24
IUPAC Name2-[(E)-(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(/C=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1O
InChIInChI=1S/C27H29N3O/c1-2-10-24-15-9-16-25(27(24)31)21-28-30-19-17-29(18-20-30)26(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h2-9,11-16,21,26,31H,1,10,17-20H2/p+1/b28-21+
InChIKeyNQHVBQNYKMADPK-SGWCAAJKSA-O
XLogP3.44
TPSA40.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]-6-prop-2-enylphenol?
The IUPAC name of 2-[(E)-(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]-6-prop-2-enylphenol (CID 135849095) is 2-[(E)-(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]-6-prop-2-enylphenol.
What is the SMILES notation for 2-[(E)-(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]-6-prop-2-enylphenol?
The canonical SMILES for 2-[(E)-(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]-6-prop-2-enylphenol is C=CCc1cccc(/C=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1O.
What is the InChIKey of 2-[(E)-(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]-6-prop-2-enylphenol?
The InChIKey is NQHVBQNYKMADPK-SGWCAAJKSA-O. The full InChI is InChI=1S/C27H29N3O/c1-2-10-24-15-9-16-25(27(24)31)21-28-30-19-17-29(18-20-30)26(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h2-9,11-16,21,26,31H,1,10,17-20H2/p+1/b28-21+.
What are the key properties of 2-[(E)-(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]-6-prop-2-enylphenol?
2-[(E)-(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]-6-prop-2-enylphenol has a molecular weight of 412.56 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]-6-prop-2-enylphenol is sourced from PubChem (CID 135849095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).