1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium

C23H38N2+2 — CID 7283092

IUPAC1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium
SMILESc1ccc(C2CCC([NH+]3CCC([NH+]4CCCCCC4)CC3)CC2)cc1
InChIInChI=1S/C23H36N2/c1-2-7-17-24(16-6-1)23-14-18-25(19-15-23)22-12-10-21(11-13-22)20-8-4-3-5-9-20/h3-5,8-9,21-23H,1-2,6-7,10-19H2/p+2
InChIKeySYLBLEOYCXBICW-UHFFFAOYSA-P
MW342.57 g/mol
LogP2.22
Rot. Bonds3

About 1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium

1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium (PubChem CID 7283092) has the molecular formula C23H38N2+2 and a molecular weight of 342.57 g/mol. Its IUPAC name is 1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium.

Molecular Properties

Compound Name1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium
PubChem CID7283092
Molecular FormulaC23H38N2+2
Molecular Weight342.57 g/mol
Exact Mass342.30
IUPAC Name1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium
SMILESc1ccc(C2CCC([NH+]3CCC([NH+]4CCCCCC4)CC3)CC2)cc1
InChIInChI=1S/C23H36N2/c1-2-7-17-24(16-6-1)23-14-18-25(19-15-23)22-12-10-21(11-13-22)20-8-4-3-5-9-20/h3-5,8-9,21-23H,1-2,6-7,10-19H2/p+2
InChIKeySYLBLEOYCXBICW-UHFFFAOYSA-P
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

(3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium
CID 6980810
benzene;cyclopropylbenzene
CID 144638417
1-[(2R)-butan-2-yl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium
CID 7026473
CID 159076923
CID 159076923
1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium
CID 4745803
cyclohexylbenzene;hydrogen peroxide;hydrate
CID 174910153
1-methyl-4-phenylpiperidin-1-ium bromide
CID 143406575
1-methyl-4-phenylpiperidin-1-ium iodide
CID 142626805
cyclopentylbenzene;iron
CID 158512704
1-(2-methoxyphenyl)-4-(4-phenylcyclohexyl)piperazin-4-ium
CID 6957641
1,1'-biphenyl;cyclohexylbenzene
CID 141106050
1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
CID 7410070

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium?
The IUPAC name of 1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium (CID 7283092) is 1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium.
What is the SMILES notation for 1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium?
The canonical SMILES for 1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium is c1ccc(C2CCC([NH+]3CCC([NH+]4CCCCCC4)CC3)CC2)cc1.
What is the InChIKey of 1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium?
The InChIKey is SYLBLEOYCXBICW-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H36N2/c1-2-7-17-24(16-6-1)23-14-18-25(19-15-23)22-12-10-21(11-13-22)20-8-4-3-5-9-20/h3-5,8-9,21-23H,1-2,6-7,10-19H2/p+2.
What are the key properties of 1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium?
1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium has a molecular weight of 342.57 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium is sourced from PubChem (CID 7283092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).