(3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium

C19H32N2+2 — CID 7047233

IUPAC(3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium
SMILESC[C@H]1CCC[NH+](C2CC[NH+](CCc3ccccc3)CC2)C1
InChIInChI=1S/C19H30N2/c1-17-6-5-12-21(16-17)19-10-14-20(15-11-19)13-9-18-7-3-2-4-8-18/h2-4,7-8,17,19H,5-6,9-16H2,1H3/p+2/t17-/m0/s1
InChIKeyGALMFCIMTCNSMV-KRWDZBQOSA-P
MW288.48 g/mol
LogP0.59
Rot. Bonds4

About (3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium

(3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium (PubChem CID 7047233) has the molecular formula C19H32N2+2 and a molecular weight of 288.48 g/mol. Its IUPAC name is (3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium.

Molecular Properties

Compound Name(3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium
PubChem CID7047233
Molecular FormulaC19H32N2+2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name(3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium
SMILESC[C@H]1CCC[NH+](C2CC[NH+](CCc3ccccc3)CC2)C1
InChIInChI=1S/C19H30N2/c1-17-6-5-12-21(16-17)19-10-14-20(15-11-19)13-9-18-7-3-2-4-8-18/h2-4,7-8,17,19H,5-6,9-16H2,1H3/p+2/t17-/m0/s1
InChIKeyGALMFCIMTCNSMV-KRWDZBQOSA-P
XLogP0.59
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze (3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium with MolForge

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Related Compounds

1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
CID 7445786
(3R)-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-ol
CID 7047298
(3R)-1-benzyl-3-methylpiperidin-1-ium
CID 7170878
(3S)-3-methyl-1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]piperidin-1-ium
CID 6980810
1-[(4-ethoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
CID 6945670
[(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]methanol
CID 7047277
(1S,5R)-1,3,3-trimethyl-6-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-6-azoniabicyclo[3.2.1]octane
CID 7302632
1-cyclohexyl-4-(3-phenylpropyl)piperazine-1,4-diium
CID 4584207
(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium
CID 7445628
[(2R)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]-2-phenylethyl]azanium
CID 9160807
N-(2-phenylethyl)-2-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)acetamide
CID 7437027
1-(2-phenylethyl)-1,4-diazepane-1,4-diium
CID 7009132

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium?
The IUPAC name of (3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium (CID 7047233) is (3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium.
What is the SMILES notation for (3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium?
The canonical SMILES for (3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium is C[C@H]1CCC[NH+](C2CC[NH+](CCc3ccccc3)CC2)C1.
What is the InChIKey of (3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium?
The InChIKey is GALMFCIMTCNSMV-KRWDZBQOSA-P. The full InChI is InChI=1S/C19H30N2/c1-17-6-5-12-21(16-17)19-10-14-20(15-11-19)13-9-18-7-3-2-4-8-18/h2-4,7-8,17,19H,5-6,9-16H2,1H3/p+2/t17-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium?
(3S)-3-methyl-1-[1-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium has a molecular weight of 288.48 g/mol, XLogP of 0.59, 4 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-(2-phenylethyl)piperidin-1-ium-4-yl]piperidin-1-ium is sourced from PubChem (CID 7047233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).