1-[(1R,3R)-3-methylcyclohexyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium

C17H34N2+2 — CID 7410064

IUPAC1-[(1R,3R)-3-methylcyclohexyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
SMILESC[C@@H]1CCC[C@@H]([NH+]2CCC([NH+]3CCCCC3)CC2)C1
InChIInChI=1S/C17H32N2/c1-15-6-5-7-17(14-15)19-12-8-16(9-13-19)18-10-3-2-4-11-18/h15-17H,2-14H2,1H3/p+2/t15-,17-/m1/s1
InChIKeyJXZJRVLMSAQATR-NVXWUHKLSA-P
MW266.47 g/mol
LogP0.68
Rot. Bonds2

About 1-[(1R,3R)-3-methylcyclohexyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium

1-[(1R,3R)-3-methylcyclohexyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium (PubChem CID 7410064) has the molecular formula C17H34N2+2 and a molecular weight of 266.47 g/mol. Its IUPAC name is 1-[(1R,3R)-3-methylcyclohexyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium.

Molecular Properties

Compound Name1-[(1R,3R)-3-methylcyclohexyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
PubChem CID7410064
Molecular FormulaC17H34N2+2
Molecular Weight266.47 g/mol
Exact Mass266.27
IUPAC Name1-[(1R,3R)-3-methylcyclohexyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
SMILESC[C@@H]1CCC[C@@H]([NH+]2CCC([NH+]3CCCCC3)CC2)C1
InChIInChI=1S/C17H32N2/c1-15-6-5-7-17(14-15)19-12-8-16(9-13-19)18-10-3-2-4-11-18/h15-17H,2-14H2,1H3/p+2/t15-,17-/m1/s1
InChIKeyJXZJRVLMSAQATR-NVXWUHKLSA-P
XLogP0.68
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.47
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze 1-[(1R,3R)-3-methylcyclohexyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

1-(3-methylcyclohexyl)pyrrolidin-1-ium hydroxide
CID 159786967
2-methyl-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium
CID 3758594
2-methyl-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium perchlorate
CID 44887480
4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-carbaldehyde
CID 6938555
1-methyl-4-[(1S,3R)-3-methylcyclopentyl]piperazine-1,4-diium
CID 7448472
4-[(1R,3R)-3-methylcyclopentyl]morpholin-4-ium
CID 7448485
4-[(1R,3S)-3-methylcyclopentyl]morpholin-4-ium
CID 7448487
1-cyclooctyl-4-methylpiperazine-1,4-diium
CID 6938601
1,4-dicyclohexylpiperazine-1,4-diium
CID 4743451
(1R)-1,3-dimethylcyclohexane
CID 12594306
cyclooctane;methylcyclobutane
CID 159456217
cyclobutane;cyclopropane;methylcyclobutane
CID 157419563

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-3-methylcyclohexyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium?
The IUPAC name of 1-[(1R,3R)-3-methylcyclohexyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium (CID 7410064) is 1-[(1R,3R)-3-methylcyclohexyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium.
What is the SMILES notation for 1-[(1R,3R)-3-methylcyclohexyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium?
The canonical SMILES for 1-[(1R,3R)-3-methylcyclohexyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium is C[C@@H]1CCC[C@@H]([NH+]2CCC([NH+]3CCCCC3)CC2)C1.
What is the InChIKey of 1-[(1R,3R)-3-methylcyclohexyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium?
The InChIKey is JXZJRVLMSAQATR-NVXWUHKLSA-P. The full InChI is InChI=1S/C17H32N2/c1-15-6-5-7-17(14-15)19-12-8-16(9-13-19)18-10-3-2-4-11-18/h15-17H,2-14H2,1H3/p+2/t15-,17-/m1/s1.
What are the key properties of 1-[(1R,3R)-3-methylcyclohexyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium?
1-[(1R,3R)-3-methylcyclohexyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium has a molecular weight of 266.47 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-methylcyclohexyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium is sourced from PubChem (CID 7410064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).