1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium

C20H36N3O3+3 — CID 7344854

IUPAC1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium
SMILESCOc1cc(OC)c(OC)cc1C[NH+]1CCC([NH+]2CC[NH+](C)CC2)CC1
InChIInChI=1S/C20H33N3O3/c1-21-9-11-23(12-10-21)17-5-7-22(8-6-17)15-16-13-19(25-3)20(26-4)14-18(16)24-2/h13-14,17H,5-12,15H2,1-4H3/p+3
InChIKeyRQUDHTDNCWVENE-UHFFFAOYSA-Q
MW366.53 g/mol
LogP-2.33
Rot. Bonds6

About 1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium

1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium (PubChem CID 7344854) has the molecular formula C20H36N3O3+3 and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium
PubChem CID7344854
Molecular FormulaC20H36N3O3+3
Molecular Weight366.53 g/mol
Exact Mass366.27
IUPAC Name1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium
SMILESCOc1cc(OC)c(OC)cc1C[NH+]1CCC([NH+]2CC[NH+](C)CC2)CC1
InChIInChI=1S/C20H33N3O3/c1-21-9-11-23(12-10-21)17-5-7-22(8-6-17)15-16-13-19(25-3)20(26-4)14-18(16)24-2/h13-14,17H,5-12,15H2,1-4H3/p+3
InChIKeyRQUDHTDNCWVENE-UHFFFAOYSA-Q
XLogP-2.33
TPSA41.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 5-2.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium with MolForge

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Launch Full Analysis

Related Compounds

1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol
CID 6939511
1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6969723
1-[1-[(4-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-methylpiperazine-1,4-diium
CID 7471844
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-piperidin-1-ium-1-ylpiperidin-1-ium
CID 6942698
1-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-ethylpiperazine-1,4-diium
CID 4754357
1-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylcyclohexyl)piperazine-1,4-diium
CID 4745687
(2R,6R)-2,6-dimethyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]morpholine
CID 6556240
1-[(3,5-dimethoxyphenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7319029
1-[(4-methoxyphenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755149
1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6944893
1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755433
1-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 7101671

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium?
The IUPAC name of 1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium (CID 7344854) is 1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium.
What is the SMILES notation for 1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium?
The canonical SMILES for 1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium is COc1cc(OC)c(OC)cc1C[NH+]1CCC([NH+]2CC[NH+](C)CC2)CC1.
What is the InChIKey of 1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium?
The InChIKey is RQUDHTDNCWVENE-UHFFFAOYSA-Q. The full InChI is InChI=1S/C20H33N3O3/c1-21-9-11-23(12-10-21)17-5-7-22(8-6-17)15-16-13-19(25-3)20(26-4)14-18(16)24-2/h13-14,17H,5-12,15H2,1-4H3/p+3.
What are the key properties of 1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium?
1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium has a molecular weight of 366.53 g/mol, XLogP of -2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium is sourced from PubChem (CID 7344854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).