[(1R)-2-[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-1-(4-methoxyphenyl)ethyl]-dimethylazanium

C21H31ClN2O3+2 — CID 2102563

IUPAC[(1R)-2-[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccc([C@H](C[NH2+]C[C@@H](O)COCc2ccc(Cl)cc2)[NH+](C)C)cc1
InChIInChI=1S/C21H29ClN2O3/c1-24(2)21(17-6-10-20(26-3)11-7-17)13-23-12-19(25)15-27-14-16-4-8-18(22)9-5-16/h4-11,19,21,23,25H,12-15H2,1-3H3/p+2/t19-,21+/m1/s1
InChIKeyNBTWCWFQAXSVPD-CTNGQTDRSA-P
MW394.94 g/mol
LogP0.68
Rot. Bonds11

About [(1R)-2-[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-1-(4-methoxyphenyl)ethyl]-dimethylazanium

[(1R)-2-[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-1-(4-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 2102563) has the molecular formula C21H31ClN2O3+2 and a molecular weight of 394.94 g/mol. Its IUPAC name is [(1R)-2-[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-1-(4-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID2102563
Molecular FormulaC21H31ClN2O3+2
Molecular Weight394.94 g/mol
Exact Mass394.20
IUPAC Name[(1R)-2-[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccc([C@H](C[NH2+]C[C@@H](O)COCc2ccc(Cl)cc2)[NH+](C)C)cc1
InChIInChI=1S/C21H29ClN2O3/c1-24(2)21(17-6-10-20(26-3)11-7-17)13-23-12-19(25)15-27-14-16-4-8-18(22)9-5-16/h4-11,19,21,23,25H,12-15H2,1-3H3/p+2/t19-,21+/m1/s1
InChIKeyNBTWCWFQAXSVPD-CTNGQTDRSA-P
XLogP0.68
TPSA59.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(1R)-2-[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-1-(4-methoxyphenyl)ethyl]-dimethylazanium with MolForge

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Related Compounds

(2R)-1-[(4-chlorophenyl)methylsulfonyl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 6977014
1-[(4-chlorophenyl)methoxy]-3-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]propan-2-ol
CID 3682063
benzyl-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azanium
CID 2359138
1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-2-ol
CID 61375521
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
4-[(4-methoxyphenyl)methoxy]butane-1,3-diol
CID 44629983
1-(4-chlorophenyl)-2-(4-methoxyphenyl)-N-methylethanamine
CID 43481478
(E,4R)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpent-2-en-1-ol
CID 11010385
(2R,3S)-2-amino-4-[(4-methoxyphenyl)methoxy]-3-methylbutan-1-ol
CID 10857567
(2R,3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 10491992
(4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol
CID 11747474
(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-1-(4-methoxyphenyl)ethyl]-dimethylazanium (CID 2102563) is [(1R)-2-[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-1-(4-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-1-(4-methoxyphenyl)ethyl]-dimethylazanium is COc1ccc([C@H](C[NH2+]C[C@@H](O)COCc2ccc(Cl)cc2)[NH+](C)C)cc1.
What is the InChIKey of [(1R)-2-[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is NBTWCWFQAXSVPD-CTNGQTDRSA-P. The full InChI is InChI=1S/C21H29ClN2O3/c1-24(2)21(17-6-10-20(26-3)11-7-17)13-23-12-19(25)15-27-14-16-4-8-18(22)9-5-16/h4-11,19,21,23,25H,12-15H2,1-3H3/p+2/t19-,21+/m1/s1.
What are the key properties of [(1R)-2-[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
[(1R)-2-[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-1-(4-methoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 394.94 g/mol, XLogP of 0.68, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]azaniumyl]-1-(4-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 2102563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).