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

C17H27BrN2+2 — CID 6937910

IUPAC1-[(2-bromophenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
SMILESBrc1ccccc1C[NH+]1CCC([NH+]2CCCCC2)CC1
InChIInChI=1S/C17H25BrN2/c18-17-7-3-2-6-15(17)14-19-12-8-16(9-13-19)20-10-4-1-5-11-20/h2-3,6-7,16H,1,4-5,8-14H2/p+2
InChIKeyABMFWSOWVJVGGG-UHFFFAOYSA-P
MW339.32 g/mol
LogP1.07
Rot. Bonds3

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

1-[(2-bromophenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium (PubChem CID 6937910) has the molecular formula C17H27BrN2+2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
PubChem CID6937910
Molecular FormulaC17H27BrN2+2
Molecular Weight339.32 g/mol
Exact Mass338.13
IUPAC Name1-[(2-bromophenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
SMILESBrc1ccccc1C[NH+]1CCC([NH+]2CCCCC2)CC1
InChIInChI=1S/C17H25BrN2/c18-17-7-3-2-6-15(17)14-19-12-8-16(9-13-19)20-10-4-1-5-11-20/h2-3,6-7,16H,1,4-5,8-14H2/p+2
InChIKeyABMFWSOWVJVGGG-UHFFFAOYSA-P
XLogP1.07
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(2-methylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
CID 7410070
4-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]morpholin-4-ium
CID 5175463
4-[(4-pyrrolidin-1-ium-1-ylpiperidin-1-ium-1-yl)methyl]pyridine
CID 7026293
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
CID 6942698
1-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 7325686
1-[(2-fluorophenyl)methyl]azepan-1-ium
CID 7439813
1-[(2-fluorophenyl)methyl]azocan-1-ium
CID 7446378
1-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 4746644
1-(1-benzylpiperidin-1-ium-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 6982157
1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
CID 7445786
1-[(2-bromophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981701
1-methyl-4-[1-(pyridin-1-ium-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 4746645

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium?
The IUPAC name of 1-[(2-bromophenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium (CID 6937910) is 1-[(2-bromophenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium is Brc1ccccc1C[NH+]1CCC([NH+]2CCCCC2)CC1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium?
The InChIKey is ABMFWSOWVJVGGG-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H25BrN2/c18-17-7-3-2-6-15(17)14-19-12-8-16(9-13-19)20-10-4-1-5-11-20/h2-3,6-7,16H,1,4-5,8-14H2/p+2.
What are the key properties of 1-[(2-bromophenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium?
1-[(2-bromophenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium has a molecular weight of 339.32 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium is sourced from PubChem (CID 6937910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).