2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol;manganese

C27H30MnN4O3 — CID 68927947

IUPAC2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol;manganese
SMILESOc1ccccc1C1CC(N(C2CC(c3ccccc3O)N2)C2CC(c3ccccc3O)N2)N1.[Mn]
InChIInChI=1S/C27H30N4O3.Mn/c32-22-10-4-1-7-16(22)19-13-25(28-19)31(26-14-20(29-26)17-8-2-5-11-23(17)33)27-15-21(30-27)18-9-3-6-12-24(18)34;/h1-12,19-21,25-30,32-34H,13-15H2;
InChIKeyYYUZHZVRYVHXGE-UHFFFAOYSA-N
MW513.50 g/mol
LogP3.58
Rot. Bonds6

About 2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol;manganese

2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol;manganese (PubChem CID 68927947) has the molecular formula C27H30MnN4O3 and a molecular weight of 513.50 g/mol. Its IUPAC name is 2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol;manganese.

Molecular Properties

Compound Name2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol;manganese
PubChem CID68927947
Molecular FormulaC27H30MnN4O3
Molecular Weight513.50 g/mol
Exact Mass513.17
IUPAC Name2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol;manganese
SMILESOc1ccccc1C1CC(N(C2CC(c3ccccc3O)N2)C2CC(c3ccccc3O)N2)N1.[Mn]
InChIInChI=1S/C27H30N4O3.Mn/c32-22-10-4-1-7-16(22)19-13-25(28-19)31(26-14-20(29-26)17-8-2-5-11-23(17)33)27-15-21(30-27)18-9-3-6-12-24(18)34;/h1-12,19-21,25-30,32-34H,13-15H2;
InChIKeyYYUZHZVRYVHXGE-UHFFFAOYSA-N
XLogP3.58
TPSA100.02 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 53.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol;manganese?
The IUPAC name of 2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol;manganese (CID 68927947) is 2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol;manganese.
What is the SMILES notation for 2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol;manganese?
The canonical SMILES for 2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol;manganese is Oc1ccccc1C1CC(N(C2CC(c3ccccc3O)N2)C2CC(c3ccccc3O)N2)N1.[Mn].
What is the InChIKey of 2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol;manganese?
The InChIKey is YYUZHZVRYVHXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3.Mn/c32-22-10-4-1-7-16(22)19-13-25(28-19)31(26-14-20(29-26)17-8-2-5-11-23(17)33)27-15-21(30-27)18-9-3-6-12-24(18)34;/h1-12,19-21,25-30,32-34H,13-15H2;.
What are the key properties of 2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol;manganese?
2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol;manganese has a molecular weight of 513.50 g/mol, XLogP of 3.58, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis[4-(2-hydroxyphenyl)azetidin-2-yl]amino]azetidin-2-yl]phenol;manganese is sourced from PubChem (CID 68927947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).