1-(2-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazin-4-ium

C27H35N3O+2 — CID 7101668

IUPAC1-(2-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazin-4-ium
SMILESCOc1ccccc1N1CC[NH+](C2CC[NH+](Cc3cccc4ccccc34)CC2)CC1
InChIInChI=1S/C27H33N3O/c1-31-27-12-5-4-11-26(27)30-19-17-29(18-20-30)24-13-15-28(16-14-24)21-23-9-6-8-22-7-2-3-10-25(22)23/h2-12,24H,13-21H2,1H3/p+2
InChIKeyIGRPYBYIVBGXDJ-UHFFFAOYSA-P
MW417.60 g/mol
LogP1.80
Rot. Bonds5

About 1-(2-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazin-4-ium

1-(2-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazin-4-ium (PubChem CID 7101668) has the molecular formula C27H35N3O+2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazin-4-ium
PubChem CID7101668
Molecular FormulaC27H35N3O+2
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name1-(2-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazin-4-ium
SMILESCOc1ccccc1N1CC[NH+](C2CC[NH+](Cc3cccc4ccccc34)CC2)CC1
InChIInChI=1S/C27H33N3O/c1-31-27-12-5-4-11-26(27)30-19-17-29(18-20-30)24-13-15-28(16-14-24)21-23-9-6-8-22-7-2-3-10-25(22)23/h2-12,24H,13-21H2,1H3/p+2
InChIKeyIGRPYBYIVBGXDJ-UHFFFAOYSA-P
XLogP1.80
TPSA21.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(2-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazin-4-ium with MolForge

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Related Compounds

1-(2-methoxyphenyl)-4-(naphthalen-1-ylmethyl)piperazin-4-ium
CID 6928637
1-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7325626
1-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 7325686
1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 7101671
1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium
CID 7329152
1-(2-methoxyphenyl)-4-(4-phenylcyclohexyl)piperazin-4-ium
CID 6957641
1-(4-methylcyclohexyl)-4-(naphthalen-1-ylmethyl)piperazine-1,4-diium
CID 7334376
2-[4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium-1-yl]ethanol
CID 7325688
2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42185128
1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 6940048
1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983019
1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6968377

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazin-4-ium?
The IUPAC name of 1-(2-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazin-4-ium (CID 7101668) is 1-(2-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazin-4-ium.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazin-4-ium?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazin-4-ium is COc1ccccc1N1CC[NH+](C2CC[NH+](Cc3cccc4ccccc34)CC2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazin-4-ium?
The InChIKey is IGRPYBYIVBGXDJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C27H33N3O/c1-31-27-12-5-4-11-26(27)30-19-17-29(18-20-30)24-13-15-28(16-14-24)21-23-9-6-8-22-7-2-3-10-25(22)23/h2-12,24H,13-21H2,1H3/p+2.
What are the key properties of 1-(2-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazin-4-ium?
1-(2-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazin-4-ium has a molecular weight of 417.60 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[1-(naphthalen-1-ylmethyl)piperidin-1-ium-4-yl]piperazin-4-ium is sourced from PubChem (CID 7101668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).