(2S)-2-[4-[4-[(2S)-2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl]phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol

C24H34N2O4+2 — CID 25023712

IUPAC(2S)-2-[4-[4-[(2S)-2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl]phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol
SMILESC[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc([C@@]4(O)C[N+](C)(C)CCO4)cc3)cc2)C1
InChIInChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2/t23-,24-/m1/s1
InChIKeyJIWUESGGKYLPPG-DNQXCXABSA-N
MW414.55 g/mol
LogP1.86
Rot. Bonds3

About (2S)-2-[4-[4-[(2S)-2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl]phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol

(2S)-2-[4-[4-[(2S)-2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl]phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol (PubChem CID 25023712) has the molecular formula C24H34N2O4+2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (2S)-2-[4-[4-[(2S)-2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl]phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol.

Molecular Properties

Compound Name(2S)-2-[4-[4-[(2S)-2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl]phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol
PubChem CID25023712
Molecular FormulaC24H34N2O4+2
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name(2S)-2-[4-[4-[(2S)-2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl]phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol
SMILESC[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc([C@@]4(O)C[N+](C)(C)CCO4)cc3)cc2)C1
InChIInChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2/t23-,24-/m1/s1
InChIKeyJIWUESGGKYLPPG-DNQXCXABSA-N
XLogP1.86
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[4-[(2S)-2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl]phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol?
The IUPAC name of (2S)-2-[4-[4-[(2S)-2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl]phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol (CID 25023712) is (2S)-2-[4-[4-[(2S)-2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl]phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol.
What is the SMILES notation for (2S)-2-[4-[4-[(2S)-2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl]phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol?
The canonical SMILES for (2S)-2-[4-[4-[(2S)-2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl]phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol is C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc([C@@]4(O)C[N+](C)(C)CCO4)cc3)cc2)C1.
What is the InChIKey of (2S)-2-[4-[4-[(2S)-2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl]phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol?
The InChIKey is JIWUESGGKYLPPG-DNQXCXABSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2/t23-,24-/m1/s1.
What are the key properties of (2S)-2-[4-[4-[(2S)-2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl]phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol?
(2S)-2-[4-[4-[(2S)-2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl]phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol has a molecular weight of 414.55 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[4-[(2S)-2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl]phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol is sourced from PubChem (CID 25023712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).