(3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium

C23H38N2+2 — CID 6980810

IUPAC(3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium
SMILESC[C@H]1CCC[NH+](C2CC[NH+](C3CCC(c4ccccc4)CC3)CC2)C1
InChIInChI=1S/C23H36N2/c1-19-6-5-15-25(18-19)23-13-16-24(17-14-23)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-4,7-8,19,21-23H,5-6,9-18H2,1H3/p+2/t19-,21?,22?/m0/s1
InChIKeyRKMFYLNHYCBZIB-KPQWGBOZSA-P
MW342.57 g/mol
LogP2.07
Rot. Bonds3

About (3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium

(3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium (PubChem CID 6980810) has the molecular formula C23H38N2+2 and a molecular weight of 342.57 g/mol. Its IUPAC name is (3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium.

Molecular Properties

Compound Name(3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium
PubChem CID6980810
Molecular FormulaC23H38N2+2
Molecular Weight342.57 g/mol
Exact Mass342.30
IUPAC Name(3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium
SMILESC[C@H]1CCC[NH+](C2CC[NH+](C3CCC(c4ccccc4)CC3)CC2)C1
InChIInChI=1S/C23H36N2/c1-19-6-5-15-25(18-19)23-13-16-24(17-14-23)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-4,7-8,19,21-23H,5-6,9-18H2,1H3/p+2/t19-,21?,22?/m0/s1
InChIKeyRKMFYLNHYCBZIB-KPQWGBOZSA-P
XLogP2.07
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.57
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze (3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium with MolForge

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Related Compounds

1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium
CID 7283092
(3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium
CID 7047233
1-[(2R)-butan-2-yl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium
CID 7026473
benzene;cyclopropylbenzene
CID 144638417
(3R)-1-benzyl-3-methylpiperidin-1-ium
CID 7170878
1-(2-methoxyphenyl)-4-(4-phenylcyclohexyl)piperazin-4-ium
CID 6957641
[(1S,3R)-3-methylcyclohexyl]benzene
CID 134965435
1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium
CID 4745803
1-methyl-4-phenylpiperidin-1-ium bromide
CID 143406575
1-methyl-4-phenylpiperidin-1-ium iodide
CID 142626805
cyclopentylbenzene;iron
CID 158512704
[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 18720884

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium?
The IUPAC name of (3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium (CID 6980810) is (3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium.
What is the SMILES notation for (3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium?
The canonical SMILES for (3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium is C[C@H]1CCC[NH+](C2CC[NH+](C3CCC(c4ccccc4)CC3)CC2)C1.
What is the InChIKey of (3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium?
The InChIKey is RKMFYLNHYCBZIB-KPQWGBOZSA-P. The full InChI is InChI=1S/C23H36N2/c1-19-6-5-15-25(18-19)23-13-16-24(17-14-23)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-4,7-8,19,21-23H,5-6,9-18H2,1H3/p+2/t19-,21?,22?/m0/s1.
What are the key properties of (3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium?
(3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium has a molecular weight of 342.57 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium is sourced from PubChem (CID 6980810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).