1-[(4-ethylphenyl)methyl]-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium

C19H28N3+3 — CID 4741555

IUPAC1-[(4-ethylphenyl)methyl]-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium
SMILESCCc1ccc(C[NH+]2CC[NH+](Cc3cc[nH+]cc3)CC2)cc1
InChIInChI=1S/C19H25N3/c1-2-17-3-5-18(6-4-17)15-21-11-13-22(14-12-21)16-19-7-9-20-10-8-19/h3-10H,2,11-16H2,1H3/p+3
InChIKeyKWJABDGVKBQOFW-UHFFFAOYSA-Q
MW298.45 g/mol
LogP-0.45
Rot. Bonds5

About 1-[(4-ethylphenyl)methyl]-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium

1-[(4-ethylphenyl)methyl]-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium (PubChem CID 4741555) has the molecular formula C19H28N3+3 and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium
PubChem CID4741555
Molecular FormulaC19H28N3+3
Molecular Weight298.45 g/mol
Exact Mass298.23
IUPAC Name1-[(4-ethylphenyl)methyl]-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium
SMILESCCc1ccc(C[NH+]2CC[NH+](Cc3cc[nH+]cc3)CC2)cc1
InChIInChI=1S/C19H25N3/c1-2-17-3-5-18(6-4-17)15-21-11-13-22(14-12-21)16-19-7-9-20-10-8-19/h3-10H,2,11-16H2,1H3/p+3
InChIKeyKWJABDGVKBQOFW-UHFFFAOYSA-Q
XLogP-0.45
TPSA23.02 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

1,4-bis[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 6981095
1-[(2S)-butan-2-yl]-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 6988385
1-[(4-ethylphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine-1,4-diium
CID 7027955
1-cycloheptyl-4-[(4-ethylphenyl)methyl]piperazine-1,4-diium
CID 7120136
1-cyclopentyl-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium
CID 4742397
3-[[4-[(4-ethylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4745832
1-propylsulfonyl-4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium
CID 4742683
1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium
CID 4743473
1,4-diethylbenzene;ethane
CID 91207141
4-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]morpholin-4-ium
CID 6935973
1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium
CID 6920428
1,4-diethylbenzene;ethane;methane
CID 166131756

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium (CID 4741555) is 1-[(4-ethylphenyl)methyl]-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium is CCc1ccc(C[NH+]2CC[NH+](Cc3cc[nH+]cc3)CC2)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium?
The InChIKey is KWJABDGVKBQOFW-UHFFFAOYSA-Q. The full InChI is InChI=1S/C19H25N3/c1-2-17-3-5-18(6-4-17)15-21-11-13-22(14-12-21)16-19-7-9-20-10-8-19/h3-10H,2,11-16H2,1H3/p+3.
What are the key properties of 1-[(4-ethylphenyl)methyl]-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium?
1-[(4-ethylphenyl)methyl]-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium has a molecular weight of 298.45 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-4-(pyridin-1-ium-4-ylmethyl)piperazine-1,4-diium is sourced from PubChem (CID 4741555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).