1-[(2R)-butan-2-yl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium

C20H34N2+2 — CID 7026473

IUPAC1-[(2R)-butan-2-yl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium
SMILESCC[C@@H](C)[NH+]1CC[NH+](C2CCC(c3ccccc3)CC2)CC1
InChIInChI=1S/C20H32N2/c1-3-17(2)21-13-15-22(16-14-21)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-8,17,19-20H,3,9-16H2,1-2H3/p+2/t17-,19?,20?/m1/s1
InChIKeyKWDAXLMBWKAZOQ-QHGAOEGBSA-P
MW302.51 g/mol
LogP1.29
Rot. Bonds4

About 1-[(2R)-butan-2-yl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium

1-[(2R)-butan-2-yl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium (PubChem CID 7026473) has the molecular formula C20H34N2+2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium
PubChem CID7026473
Molecular FormulaC20H34N2+2
Molecular Weight302.51 g/mol
Exact Mass302.27
IUPAC Name1-[(2R)-butan-2-yl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium
SMILESCC[C@@H](C)[NH+]1CC[NH+](C2CCC(c3ccccc3)CC2)CC1
InChIInChI=1S/C20H32N2/c1-3-17(2)21-13-15-22(16-14-21)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-8,17,19-20H,3,9-16H2,1-2H3/p+2/t17-,19?,20?/m1/s1
InChIKeyKWDAXLMBWKAZOQ-QHGAOEGBSA-P
XLogP1.29
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium
CID 7283092
1-(furan-2-ylmethyl)-4-(4-phenylcyclohexyl)piperazine-1,4-diium
CID 4745803
(3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium
CID 6980810
benzene;cyclopropylbenzene
CID 144638417
1-(4-phenylcyclohexyl)propan-1-ol
CID 79298155
cyclopropylbenzene;ethylhydrazine
CID 22346635
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium
CID 6982029
N-(2-methylbutyl)-4-phenylcyclohexan-1-amine
CID 43673843
1-(2-methoxyphenyl)-4-(4-phenylcyclohexyl)piperazin-4-ium
CID 6957641
(4-propylcyclohexyl)benzene
CID 155887669
1-methyl-4-phenylpiperidin-1-ium bromide
CID 143406575
1-methyl-4-phenylpiperidin-1-ium iodide
CID 142626805

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium?
The IUPAC name of 1-[(2R)-butan-2-yl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium (CID 7026473) is 1-[(2R)-butan-2-yl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium?
The canonical SMILES for 1-[(2R)-butan-2-yl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium is CC[C@@H](C)[NH+]1CC[NH+](C2CCC(c3ccccc3)CC2)CC1.
What is the InChIKey of 1-[(2R)-butan-2-yl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium?
The InChIKey is KWDAXLMBWKAZOQ-QHGAOEGBSA-P. The full InChI is InChI=1S/C20H32N2/c1-3-17(2)21-13-15-22(16-14-21)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-8,17,19-20H,3,9-16H2,1-2H3/p+2/t17-,19?,20?/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium?
1-[(2R)-butan-2-yl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium has a molecular weight of 302.51 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-4-(4-phenylcyclohexyl)piperazine-1,4-diium is sourced from PubChem (CID 7026473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).