(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol

C24H42N2O4+2 — CID 7329915

IUPAC(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
SMILESCC1CC[NH+](C[C@H](O)COc2ccc(OC[C@H](O)C[NH+]3CCC(C)CC3)cc2)CC1
InChIInChI=1S/C24H40N2O4/c1-19-7-11-25(12-8-19)15-21(27)17-29-23-3-5-24(6-4-23)30-18-22(28)16-26-13-9-20(2)10-14-26/h3-6,19-22,27-28H,7-18H2,1-2H3/p+2/t21-,22+
InChIKeyPQWUJLKTIKKLKM-SZPZYZBQSA-P
MW422.61 g/mol
LogP-0.20
Rot. Bonds10

About (2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol

(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol (PubChem CID 7329915) has the molecular formula C24H42N2O4+2 and a molecular weight of 422.61 g/mol. Its IUPAC name is (2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
PubChem CID7329915
Molecular FormulaC24H42N2O4+2
Molecular Weight422.61 g/mol
Exact Mass422.31
IUPAC Name(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
SMILESCC1CC[NH+](C[C@H](O)COc2ccc(OC[C@H](O)C[NH+]3CCC(C)CC3)cc2)CC1
InChIInChI=1S/C24H40N2O4/c1-19-7-11-25(12-8-19)15-21(27)17-29-23-3-5-24(6-4-23)30-18-22(28)16-26-13-9-20(2)10-14-26/h3-6,19-22,27-28H,7-18H2,1-2H3/p+2/t21-,22+
InChIKeyPQWUJLKTIKKLKM-SZPZYZBQSA-P
XLogP-0.20
TPSA67.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol with MolForge

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Related Compounds

(2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7165638
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460
N-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]acetamide
CID 7166476
methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate
CID 7165734
(2S)-1-(4-methylpiperidin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 7178968
(2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7112419
(2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 6948220
(2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propoxy]phenoxy]-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7232193
1-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-1-ium-4-carboxamide
CID 6926827
1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 4743198
1-[4-[(2S)-2-hydroxy-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7125580
1-[4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7125579

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol (CID 7329915) is (2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol is CC1CC[NH+](C[C@H](O)COc2ccc(OC[C@H](O)C[NH+]3CCC(C)CC3)cc2)CC1.
What is the InChIKey of (2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol?
The InChIKey is PQWUJLKTIKKLKM-SZPZYZBQSA-P. The full InChI is InChI=1S/C24H40N2O4/c1-19-7-11-25(12-8-19)15-21(27)17-29-23-3-5-24(6-4-23)30-18-22(28)16-26-13-9-20(2)10-14-26/h3-6,19-22,27-28H,7-18H2,1-2H3/p+2/t21-,22+.
What are the key properties of (2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol?
(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol has a molecular weight of 422.61 g/mol, XLogP of -0.20, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol is sourced from PubChem (CID 7329915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).