(2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol

C26H32BrN2O2+ — CID 6972730

IUPAC(2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCc1cc(C)c(N2CC[NH+](C[C@H](O)COc3ccc4cc(Br)ccc4c3)CC2)c(C)c1
InChIInChI=1S/C26H31BrN2O2/c1-18-12-19(2)26(20(3)13-18)29-10-8-28(9-11-29)16-24(30)17-31-25-7-5-21-14-23(27)6-4-22(21)15-25/h4-7,12-15,24,30H,8-11,16-17H2,1-3H3/p+1/t24-/m0/s1
InChIKeyWEXJNGPKUPZYFX-DEOSSOPVSA-O
MW484.46 g/mol
LogP3.67
Rot. Bonds6

About (2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol

(2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol (PubChem CID 6972730) has the molecular formula C26H32BrN2O2+ and a molecular weight of 484.46 g/mol. Its IUPAC name is (2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol
PubChem CID6972730
Molecular FormulaC26H32BrN2O2+
Molecular Weight484.46 g/mol
Exact Mass483.16
IUPAC Name(2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCc1cc(C)c(N2CC[NH+](C[C@H](O)COc3ccc4cc(Br)ccc4c3)CC2)c(C)c1
InChIInChI=1S/C26H31BrN2O2/c1-18-12-19(2)26(20(3)13-18)29-10-8-28(9-11-29)16-24(30)17-31-25-7-5-21-14-23(27)6-4-22(21)15-25/h4-7,12-15,24,30H,8-11,16-17H2,1-3H3/p+1/t24-/m0/s1
InChIKeyWEXJNGPKUPZYFX-DEOSSOPVSA-O
XLogP3.67
TPSA37.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bromonaphthalen-2-yl)oxy-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 5070241
1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one
CID 2147540
(4-chlorophenyl)-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]methanone
CID 3502648
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980317
1-[4-[2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-2-ol
CID 19133197
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6988839
(2S)-1-(4-bromophenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 7396185
(2R)-1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980390
(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 9498947
1-(6-bromonaphthalen-2-yl)oxypropan-2-ol
CID 65278074
1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750450
(2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7165638

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol (CID 6972730) is (2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol is Cc1cc(C)c(N2CC[NH+](C[C@H](O)COc3ccc4cc(Br)ccc4c3)CC2)c(C)c1.
What is the InChIKey of (2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The InChIKey is WEXJNGPKUPZYFX-DEOSSOPVSA-O. The full InChI is InChI=1S/C26H31BrN2O2/c1-18-12-19(2)26(20(3)13-18)29-10-8-28(9-11-29)16-24(30)17-31-25-7-5-21-14-23(27)6-4-22(21)15-25/h4-7,12-15,24,30H,8-11,16-17H2,1-3H3/p+1/t24-/m0/s1.
What are the key properties of (2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol?
(2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol has a molecular weight of 484.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 6972730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).