[(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2S)-butan-2-yl]azanium

C22H32NO4+ — CID 7998782

IUPAC[(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2S)-butan-2-yl]azanium
SMILESCC[C@H](C)[NH2+]C[C@H](O)COC(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C22H31NO4/c1-5-16(2)23-14-19(24)15-27-22(17-6-10-20(25-3)11-7-17)18-8-12-21(26-4)13-9-18/h6-13,16,19,22-24H,5,14-15H2,1-4H3/p+1/t16-,19-/m0/s1
InChIKeyCIBXAFWEOIRJJM-LPHOPBHVSA-O
MW374.50 g/mol
LogP2.53
Rot. Bonds11

About [(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2S)-butan-2-yl]azanium

[(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2S)-butan-2-yl]azanium (PubChem CID 7998782) has the molecular formula C22H32NO4+ and a molecular weight of 374.50 g/mol. Its IUPAC name is [(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2S)-butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2S)-butan-2-yl]azanium
PubChem CID7998782
Molecular FormulaC22H32NO4+
Molecular Weight374.50 g/mol
Exact Mass374.23
IUPAC Name[(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2S)-butan-2-yl]azanium
SMILESCC[C@H](C)[NH2+]C[C@H](O)COC(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C22H31NO4/c1-5-16(2)23-14-19(24)15-27-22(17-6-10-20(25-3)11-7-17)18-8-12-21(26-4)13-9-18/h6-13,16,19,22-24H,5,14-15H2,1-4H3/p+1/t16-,19-/m0/s1
InChIKeyCIBXAFWEOIRJJM-LPHOPBHVSA-O
XLogP2.53
TPSA64.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2-fluorophenyl)methyl]azanium
CID 2127391
[(2R)-butan-2-yl]-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2438807
[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylazanium
CID 6922817
1-[bis(4-methoxyphenyl)methoxy]-3-[2-(dimethylamino)ethylamino]propan-2-ol
CID 4851497
[(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium
CID 7165393
(2R)-1,1-bis(4-methoxyphenyl)propan-2-ol
CID 91746525
[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium
CID 2129327
1-methoxy-4-[1-[2-(4-methoxyphenyl)butoxy]butan-2-yl]benzene
CID 139824565
1-methoxy-4-(3-methylpentan-2-yl)benzene
CID 138976766
1-(4-methoxyphenyl)(213C)ethane-1,2-diol
CID 101170566
(2R)-1-[benzyl(2-methoxyethyl)amino]-3-[bis(4-methoxyphenyl)methoxy]propan-2-ol
CID 25413639
CID 175713586
CID 175713586

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2S)-butan-2-yl]azanium?
The IUPAC name of [(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2S)-butan-2-yl]azanium (CID 7998782) is [(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2S)-butan-2-yl]azanium.
What is the SMILES notation for [(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2S)-butan-2-yl]azanium?
The canonical SMILES for [(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2S)-butan-2-yl]azanium is CC[C@H](C)[NH2+]C[C@H](O)COC(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of [(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2S)-butan-2-yl]azanium?
The InChIKey is CIBXAFWEOIRJJM-LPHOPBHVSA-O. The full InChI is InChI=1S/C22H31NO4/c1-5-16(2)23-14-19(24)15-27-22(17-6-10-20(25-3)11-7-17)18-8-12-21(26-4)13-9-18/h6-13,16,19,22-24H,5,14-15H2,1-4H3/p+1/t16-,19-/m0/s1.
What are the key properties of [(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2S)-butan-2-yl]azanium?
[(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2S)-butan-2-yl]azanium has a molecular weight of 374.50 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2S)-butan-2-yl]azanium is sourced from PubChem (CID 7998782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).