4-(4-bromophenyl)-1-[(1S,3S)-3-methylcyclohexyl]piperidin-1-ium-4-ol

C18H27BrNO+ — CID 6962748

IUPAC4-(4-bromophenyl)-1-[(1S,3S)-3-methylcyclohexyl]piperidin-1-ium-4-ol
SMILESC[C@H]1CCC[C@H]([NH+]2CCC(O)(c3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C18H26BrNO/c1-14-3-2-4-17(13-14)20-11-9-18(21,10-12-20)15-5-7-16(19)8-6-15/h5-8,14,17,21H,2-4,9-13H2,1H3/p+1/t14-,17-/m0/s1
InChIKeyLXLXQWAPLMGBSB-YOEHRIQHSA-O
MW353.32 g/mol
LogP2.89
Rot. Bonds2

About 4-(4-bromophenyl)-1-[(1S,3S)-3-methylcyclohexyl]piperidin-1-ium-4-ol

4-(4-bromophenyl)-1-[(1S,3S)-3-methylcyclohexyl]piperidin-1-ium-4-ol (PubChem CID 6962748) has the molecular formula C18H27BrNO+ and a molecular weight of 353.32 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-[(1S,3S)-3-methylcyclohexyl]piperidin-1-ium-4-ol.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-[(1S,3S)-3-methylcyclohexyl]piperidin-1-ium-4-ol
PubChem CID6962748
Molecular FormulaC18H27BrNO+
Molecular Weight353.32 g/mol
Exact Mass352.13
IUPAC Name4-(4-bromophenyl)-1-[(1S,3S)-3-methylcyclohexyl]piperidin-1-ium-4-ol
SMILESC[C@H]1CCC[C@H]([NH+]2CCC(O)(c3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C18H26BrNO/c1-14-3-2-4-17(13-14)20-11-9-18(21,10-12-20)15-5-7-16(19)8-6-15/h5-8,14,17,21H,2-4,9-13H2,1H3/p+1/t14-,17-/m0/s1
InChIKeyLXLXQWAPLMGBSB-YOEHRIQHSA-O
XLogP2.89
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-[(1S,3S)-3-methylcyclohexyl]piperidin-1-ium-4-ol?
The IUPAC name of 4-(4-bromophenyl)-1-[(1S,3S)-3-methylcyclohexyl]piperidin-1-ium-4-ol (CID 6962748) is 4-(4-bromophenyl)-1-[(1S,3S)-3-methylcyclohexyl]piperidin-1-ium-4-ol.
What is the SMILES notation for 4-(4-bromophenyl)-1-[(1S,3S)-3-methylcyclohexyl]piperidin-1-ium-4-ol?
The canonical SMILES for 4-(4-bromophenyl)-1-[(1S,3S)-3-methylcyclohexyl]piperidin-1-ium-4-ol is C[C@H]1CCC[C@H]([NH+]2CCC(O)(c3ccc(Br)cc3)CC2)C1.
What is the InChIKey of 4-(4-bromophenyl)-1-[(1S,3S)-3-methylcyclohexyl]piperidin-1-ium-4-ol?
The InChIKey is LXLXQWAPLMGBSB-YOEHRIQHSA-O. The full InChI is InChI=1S/C18H26BrNO/c1-14-3-2-4-17(13-14)20-11-9-18(21,10-12-20)15-5-7-16(19)8-6-15/h5-8,14,17,21H,2-4,9-13H2,1H3/p+1/t14-,17-/m0/s1.
What are the key properties of 4-(4-bromophenyl)-1-[(1S,3S)-3-methylcyclohexyl]piperidin-1-ium-4-ol?
4-(4-bromophenyl)-1-[(1S,3S)-3-methylcyclohexyl]piperidin-1-ium-4-ol has a molecular weight of 353.32 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-[(1S,3S)-3-methylcyclohexyl]piperidin-1-ium-4-ol is sourced from PubChem (CID 6962748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).