1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium

C18H32N3O+3 — CID 7471844

IUPAC1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CCC([NH+]3CC[NH+](C)CC3)CC2)cc1
InChIInChI=1S/C18H29N3O/c1-19-11-13-21(14-12-19)17-7-9-20(10-8-17)15-16-3-5-18(22-2)6-4-16/h3-6,17H,7-15H2,1-2H3/p+3
InChIKeyVFHXQQAZRFYJPZ-UHFFFAOYSA-Q
MW306.47 g/mol
LogP-2.34
Rot. Bonds4

About 1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium

1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium (PubChem CID 7471844) has the molecular formula C18H32N3O+3 and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium
PubChem CID7471844
Molecular FormulaC18H32N3O+3
Molecular Weight306.47 g/mol
Exact Mass306.25
IUPAC Name1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium
SMILESCOc1ccc(C[NH+]2CCC([NH+]3CC[NH+](C)CC3)CC2)cc1
InChIInChI=1S/C18H29N3O/c1-19-11-13-21(14-12-19)17-7-9-20(10-8-17)15-16-3-5-18(22-2)6-4-16/h3-6,17H,7-15H2,1-2H3/p+3
InChIKeyVFHXQQAZRFYJPZ-UHFFFAOYSA-Q
XLogP-2.34
TPSA22.55 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 5-2.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium with MolForge

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Related Compounds

1-ethyl-4-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 7026518
(2S,6R)-4-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-2,6-dimethylmorpholin-4-ium
CID 6937934
1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 7344854
1-cycloheptyl-4-[(4-ethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745774
(3R)-1-[(4-methoxyphenyl)methyl]piperidin-1-ium-3-ol
CID 7439248
13-[(4-methoxyphenyl)methyl]-1,4,7,10-tetraoxa-13-azoniacyclopentadecane
CID 7065404
1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium
CID 4754357
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
1-methyl-4-[1-(pyridin-1-ium-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 4746645
1-cycloheptyl-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 7120136
1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7439611

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium (CID 7471844) is 1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium is COc1ccc(C[NH+]2CCC([NH+]3CC[NH+](C)CC3)CC2)cc1.
What is the InChIKey of 1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium?
The InChIKey is VFHXQQAZRFYJPZ-UHFFFAOYSA-Q. The full InChI is InChI=1S/C18H29N3O/c1-19-11-13-21(14-12-19)17-7-9-20(10-8-17)15-16-3-5-18(22-2)6-4-16/h3-6,17H,7-15H2,1-2H3/p+3.
What are the key properties of 1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium?
1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium has a molecular weight of 306.47 g/mol, XLogP of -2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 7471844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).