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

C20H31N3O3+2 — CID 4755435

IUPAC1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cc(OC)c(OC)cc1C[NH+]1CC[NH+](Cc2cccn2C)CC1
InChIInChI=1S/C20H29N3O3/c1-21-7-5-6-17(21)15-23-10-8-22(9-11-23)14-16-12-19(25-3)20(26-4)13-18(16)24-2/h5-7,12-13H,8-11,14-15H2,1-4H3/p+2
InChIKeyKLPSMOKOHXTYIZ-UHFFFAOYSA-P
MW361.49 g/mol
LogP-0.47
Rot. Bonds7

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

1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium (PubChem CID 4755435) has the molecular formula C20H31N3O3+2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
PubChem CID4755435
Molecular FormulaC20H31N3O3+2
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
SMILESCOc1cc(OC)c(OC)cc1C[NH+]1CC[NH+](Cc2cccn2C)CC1
InChIInChI=1S/C20H29N3O3/c1-21-7-5-6-17(21)15-23-10-8-22(9-11-23)14-16-12-19(25-3)20(26-4)13-18(16)24-2/h5-7,12-13H,8-11,14-15H2,1-4H3/p+2
InChIKeyKLPSMOKOHXTYIZ-UHFFFAOYSA-P
XLogP-0.47
TPSA41.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755149
1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755433
1-[(3,5-dimethoxyphenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7319029
1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol
CID 6939511
1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6944893
1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983046
(4-methoxyphenyl)-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744235
naphthalen-1-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7344591
1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 7344854
(2R,6R)-2,6-dimethyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]morpholine
CID 6556240
1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6969723
2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]isoindole-1,3-dione
CID 9284883

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium (CID 4755435) is 1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium is COc1cc(OC)c(OC)cc1C[NH+]1CC[NH+](Cc2cccn2C)CC1.
What is the InChIKey of 1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
The InChIKey is KLPSMOKOHXTYIZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H29N3O3/c1-21-7-5-6-17(21)15-23-10-8-22(9-11-23)14-16-12-19(25-3)20(26-4)13-18(16)24-2/h5-7,12-13H,8-11,14-15H2,1-4H3/p+2.
What are the key properties of 1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium?
1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium has a molecular weight of 361.49 g/mol, XLogP of -0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 4755435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).