(1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol

C25H29ClN2O+2 — CID 7036635

IUPAC(1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol
SMILESO[C@H](C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O/c26-23-13-11-20(12-14-23)24(29)19-27-15-17-28(18-16-27)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-25,29H,15-19H2/p+2/t24-/m1/s1
InChIKeyKOVGKDUYQCEDNO-XMMPIXPASA-P
MW408.97 g/mol
LogP1.95
Rot. Bonds6

About (1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol

(1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol (PubChem CID 7036635) has the molecular formula C25H29ClN2O+2 and a molecular weight of 408.97 g/mol. Its IUPAC name is (1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol
PubChem CID7036635
Molecular FormulaC25H29ClN2O+2
Molecular Weight408.97 g/mol
Exact Mass408.20
IUPAC Name(1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol
SMILESO[C@H](C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O/c26-23-13-11-20(12-14-23)24(29)19-27-15-17-28(18-16-27)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-25,29H,15-19H2/p+2/t24-/m1/s1
InChIKeyKOVGKDUYQCEDNO-XMMPIXPASA-P
XLogP1.95
TPSA29.11 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine-1,4-diium
CID 6921741
(2R)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2214290
(2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2214288
(1R)-1-phenyl-2-piperidin-1-ium-1-ylethanol
CID 7354795
(1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol
CID 9248098
(1R)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)-1-phenylethanol
CID 6590867
1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride
CID 110176964
1-(4-chlorophenyl)-2-phenylethanol
CID 10966396
(1S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-bromophenyl)ethanol
CID 7107356
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 2247545
1-benzhydryl-4-(2-phenoxyethyl)piperazine-1,4-diium
CID 7381343
1-(4-chlorophenyl)-2-(2-phenylpropylamino)ethanol
CID 115577747

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol?
The IUPAC name of (1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol (CID 7036635) is (1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol.
What is the SMILES notation for (1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol?
The canonical SMILES for (1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol is O[C@H](C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol?
The InChIKey is KOVGKDUYQCEDNO-XMMPIXPASA-P. The full InChI is InChI=1S/C25H27ClN2O/c26-23-13-11-20(12-14-23)24(29)19-27-15-17-28(18-16-27)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-25,29H,15-19H2/p+2/t24-/m1/s1.
What are the key properties of (1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol?
(1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol has a molecular weight of 408.97 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(4-chlorophenyl)ethanol is sourced from PubChem (CID 7036635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).