(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol

C23H40N2OS+2 — CID 7087426

IUPAC(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
SMILESC[C@H]1C[C@@H](OC[C@H](S)C[NH+]2CC[NH+](Cc3ccccc3)CC2)CC(C)(C)C1
InChIInChI=1S/C23H38N2OS/c1-19-13-21(15-23(2,3)14-19)26-18-22(27)17-25-11-9-24(10-12-25)16-20-7-5-4-6-8-20/h4-8,19,21-22,27H,9-18H2,1-3H3/p+2/t19-,21+,22+/m0/s1
InChIKeyWLDZQMGFZFFYMS-KSEOMHKRSA-P
MW392.65 g/mol
LogP1.50
Rot. Bonds7

About (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol

(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol (PubChem CID 7087426) has the molecular formula C23H40N2OS+2 and a molecular weight of 392.65 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
PubChem CID7087426
Molecular FormulaC23H40N2OS+2
Molecular Weight392.65 g/mol
Exact Mass392.29
IUPAC Name(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
SMILESC[C@H]1C[C@@H](OC[C@H](S)C[NH+]2CC[NH+](Cc3ccccc3)CC2)CC(C)(C)C1
InChIInChI=1S/C23H38N2OS/c1-19-13-21(15-23(2,3)14-19)26-18-22(27)17-25-11-9-24(10-12-25)16-20-7-5-4-6-8-20/h4-8,19,21-22,27H,9-18H2,1-3H3/p+2/t19-,21+,22+/m0/s1
InChIKeyWLDZQMGFZFFYMS-KSEOMHKRSA-P
XLogP1.50
TPSA18.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.65
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493647
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7179147
(2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 7087434
(2S)-1-(4-phenylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 1220362
[1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene
CID 65016054
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 6959938
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493726
1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2892075
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 1039060
N-methyl-1-(2-methylphenyl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine
CID 63475452
(2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7111348
(2S)-1-(4-methylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 34065860

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
The IUPAC name of (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol (CID 7087426) is (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol.
What is the SMILES notation for (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
The canonical SMILES for (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol is C[C@H]1C[C@@H](OC[C@H](S)C[NH+]2CC[NH+](Cc3ccccc3)CC2)CC(C)(C)C1.
What is the InChIKey of (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
The InChIKey is WLDZQMGFZFFYMS-KSEOMHKRSA-P. The full InChI is InChI=1S/C23H38N2OS/c1-19-13-21(15-23(2,3)14-19)26-18-22(27)17-25-11-9-24(10-12-25)16-20-7-5-4-6-8-20/h4-8,19,21-22,27H,9-18H2,1-3H3/p+2/t19-,21+,22+/m0/s1.
What are the key properties of (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol has a molecular weight of 392.65 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol is sourced from PubChem (CID 7087426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).