1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium

C18H30N2+2 — CID 7410070

IUPAC1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
SMILESCc1ccccc1C[NH+]1CCC([NH+]2CCCCC2)CC1
InChIInChI=1S/C18H28N2/c1-16-7-3-4-8-17(16)15-19-13-9-18(10-14-19)20-11-5-2-6-12-20/h3-4,7-8,18H,2,5-6,9-15H2,1H3/p+2
InChIKeyIGYFAJNYPQSNLD-UHFFFAOYSA-P
MW274.45 g/mol
LogP0.61
Rot. Bonds3

About 1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium

1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium (PubChem CID 7410070) has the molecular formula C18H30N2+2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
PubChem CID7410070
Molecular FormulaC18H30N2+2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
SMILESCc1ccccc1C[NH+]1CCC([NH+]2CCCCC2)CC1
InChIInChI=1S/C18H28N2/c1-16-7-3-4-8-17(16)15-19-13-9-18(10-14-19)20-11-5-2-6-12-20/h3-4,7-8,18H,2,5-6,9-15H2,1H3/p+2
InChIKeyIGYFAJNYPQSNLD-UHFFFAOYSA-P
XLogP0.61
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium
CID 5175463
1-[(2-bromophenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
CID 6937910
1-[(1S,3R)-3-methylcyclohexyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 7109025
1-methyl-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 6937365
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
CID 6942698
[(3S)-1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanol
CID 6937809
4-[(2-methylphenyl)methyl]morpholin-4-ium
CID 7445084
1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 6982157
1-[(2-chlorophenyl)methyl]-4-cycloheptylpiperazine-1,4-diium
CID 2055176
azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4746131
4-[(4-pyrrolidin-1-ium-1-ylpiperidin-1-ium-1-yl)methyl]pyridine
CID 7026293
1-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 4746644

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium?
The IUPAC name of 1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium (CID 7410070) is 1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium is Cc1ccccc1C[NH+]1CCC([NH+]2CCCCC2)CC1.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium?
The InChIKey is IGYFAJNYPQSNLD-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H28N2/c1-16-7-3-4-8-17(16)15-19-13-9-18(10-14-19)20-11-5-2-6-12-20/h3-4,7-8,18H,2,5-6,9-15H2,1H3/p+2.
What are the key properties of 1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium?
1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium has a molecular weight of 274.45 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium is sourced from PubChem (CID 7410070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).