2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenol

C24H30N3O+ — CID 136602097

IUPAC2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenol
SMILESCc1[nH]cc[n+]1Cc1ccc(O)c(/C=N/c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C24H29N3O/c1-16(2)21-7-6-8-22(17(3)4)24(21)26-14-20-13-19(9-10-23(20)28)15-27-12-11-25-18(27)5/h6-14,16-17H,15H2,1-5H3,(H,26,28)/p+1
InChIKeyANPWATLWTMRXCS-UHFFFAOYSA-O
MW376.52 g/mol
LogP5.36
Rot. Bonds6

About 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenol

2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenol (PubChem CID 136602097) has the molecular formula C24H30N3O+ and a molecular weight of 376.52 g/mol. Its IUPAC name is 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenol.

Molecular Properties

Compound Name2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenol
PubChem CID136602097
Molecular FormulaC24H30N3O+
Molecular Weight376.52 g/mol
Exact Mass376.24
IUPAC Name2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenol
SMILESCc1[nH]cc[n+]1Cc1ccc(O)c(/C=N/c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C24H29N3O/c1-16(2)21-7-6-8-22(17(3)4)24(21)26-14-20-13-19(9-10-23(20)28)15-27-12-11-25-18(27)5/h6-14,16-17H,15H2,1-5H3,(H,26,28)/p+1
InChIKeyANPWATLWTMRXCS-UHFFFAOYSA-O
XLogP5.36
TPSA52.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenol?
The IUPAC name of 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenol (CID 136602097) is 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenol.
What is the SMILES notation for 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenol?
The canonical SMILES for 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenol is Cc1[nH]cc[n+]1Cc1ccc(O)c(/C=N/c2c(C(C)C)cccc2C(C)C)c1.
What is the InChIKey of 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenol?
The InChIKey is ANPWATLWTMRXCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N3O/c1-16(2)21-7-6-8-22(17(3)4)24(21)26-14-20-13-19(9-10-23(20)28)15-27-12-11-25-18(27)5/h6-14,16-17H,15H2,1-5H3,(H,26,28)/p+1.
What are the key properties of 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenol?
2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenol has a molecular weight of 376.52 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenol is sourced from PubChem (CID 136602097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).