[(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium

C26H38NO4+ — CID 7374760

IUPAC[(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+]C[C@@H](CO)[C@@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1OC
InChIInChI=1S/C26H37NO4/c1-25(2)19-26(12-13-31-25,15-20-8-6-5-7-9-20)22(18-28)17-27-16-21-10-11-23(29-3)24(14-21)30-4/h5-11,14,22,27-28H,12-13,15-19H2,1-4H3/p+1/t22-,26+/m0/s1
InChIKeyVEUHOUAMXIFPBM-BKMJKUGQSA-O
MW428.59 g/mol
LogP3.19
Rot. Bonds10

About [(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium

[(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium (PubChem CID 7374760) has the molecular formula C26H38NO4+ and a molecular weight of 428.59 g/mol. Its IUPAC name is [(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium
PubChem CID7374760
Molecular FormulaC26H38NO4+
Molecular Weight428.59 g/mol
Exact Mass428.28
IUPAC Name[(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+]C[C@@H](CO)[C@@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1OC
InChIInChI=1S/C26H37NO4/c1-25(2)19-26(12-13-31-25,15-20-8-6-5-7-9-20)22(18-28)17-27-16-21-10-11-23(29-3)24(14-21)30-4/h5-11,14,22,27-28H,12-13,15-19H2,1-4H3/p+1/t22-,26+/m0/s1
InChIKeyVEUHOUAMXIFPBM-BKMJKUGQSA-O
XLogP3.19
TPSA64.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium with MolForge

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Related Compounds

2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium
CID 7076776
2-(4-hydroxy-2,2-dimethyloxan-4-yl)ethyl-[(4-hydroxy-3-methoxyphenyl)methyl]azanium
CID 4979378
(3,4-dimethoxyphenyl)methyl-[2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxyethyl]azanium
CID 5134571
(3,4-dimethoxyphenyl)methyl-[(2S)-2-[(2S,4S)-2-ethyl-2-methyloxan-4-yl]-2-hydroxyethyl]azanium
CID 7075919
(3,4-dimethoxyphenyl)methyl-[(2S)-2-[(2R,4R)-2-ethyl-2-methyloxan-4-yl]-2-hydroxyethyl]azanium
CID 7075914
(2S)-2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol
CID 7076902
(2R)-2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol
CID 7076904
(3,4-dimethoxyphenyl)methyl-[(2R)-1-[(3,4-dimethoxyphenyl)methylazaniumyl]propan-2-yl]azanium
CID 7203495
[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-(2-hydroxy-2-phenylethyl)azanium chloride
CID 44664906
[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2215420
(3,4-dimethoxyphenyl)methyl-[2-[(2S,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7639707
(3,4-dimethoxyphenyl)methyl-[2-[(2R,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7639709

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium?
The IUPAC name of [(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium (CID 7374760) is [(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium.
What is the SMILES notation for [(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium?
The canonical SMILES for [(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium is COc1ccc(C[NH2+]C[C@@H](CO)[C@@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1OC.
What is the InChIKey of [(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium?
The InChIKey is VEUHOUAMXIFPBM-BKMJKUGQSA-O. The full InChI is InChI=1S/C26H37NO4/c1-25(2)19-26(12-13-31-25,15-20-8-6-5-7-9-20)22(18-28)17-27-16-21-10-11-23(29-3)24(14-21)30-4/h5-11,14,22,27-28H,12-13,15-19H2,1-4H3/p+1/t22-,26+/m0/s1.
What are the key properties of [(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium?
[(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium has a molecular weight of 428.59 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium is sourced from PubChem (CID 7374760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).