5-[[4-[(5-carboxylatofuran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate

C16H18N2O6 — CID 3915419

IUPAC5-[[4-[(5-carboxylatofuran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate
SMILESO=C([O-])c1ccc(C[NH+]2CC[NH+](Cc3ccc(C(=O)[O-])o3)CC2)o1
InChIInChI=1S/C16H18N2O6/c19-15(20)13-3-1-11(23-13)9-17-5-7-18(8-6-17)10-12-2-4-14(24-12)16(21)22/h1-4H,5-10H2,(H,19,20)(H,21,22)
InChIKeyPYBWJWDOFKNKJK-UHFFFAOYSA-N
MW334.33 g/mol
LogP-3.92
Rot. Bonds6

About 5-[[4-[(5-carboxylatofuran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate

5-[[4-[(5-carboxylatofuran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate (PubChem CID 3915419) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is 5-[[4-[(5-carboxylatofuran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Name5-[[4-[(5-carboxylatofuran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate
PubChem CID3915419
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name5-[[4-[(5-carboxylatofuran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate
SMILESO=C([O-])c1ccc(C[NH+]2CC[NH+](Cc3ccc(C(=O)[O-])o3)CC2)o1
InChIInChI=1S/C16H18N2O6/c19-15(20)13-3-1-11(23-13)9-17-5-7-18(8-6-17)10-12-2-4-14(24-12)16(21)22/h1-4H,5-10H2,(H,19,20)(H,21,22)
InChIKeyPYBWJWDOFKNKJK-UHFFFAOYSA-N
XLogP-3.92
TPSA115.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 5-3.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[4-[(5-carboxylatofuran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

5-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 42223850
methyl 5-(morpholin-4-ium-4-ylmethyl)furan-2-carboxylate
CID 5077998
methyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate
CID 8719685
4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate
CID 42182061
disodium bis(5-chlorofuran-2-carboxylate)
CID 159781926
5-[(4-carboxylatophenoxy)methyl]furan-2-carboxylate
CID 5147336
1-ethyl-4-[(5-nitrofuran-2-yl)methyl]piperazine-1,4-diium
CID 6940236
5-[(4-chlorophenoxy)methyl]furan-2-carboxylate
CID 4740544
5-[[(4-carboxylatofuran-3-carbonyl)amino]methyl]furan-2-carboxylate
CID 3347293
5-[(2-methylphenoxy)methyl]furan-2-carboxylate
CID 7015943
methyl 5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]furan-2-carboxylate
CID 9257836
5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 3574616

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(5-carboxylatofuran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of 5-[[4-[(5-carboxylatofuran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate (CID 3915419) is 5-[[4-[(5-carboxylatofuran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for 5-[[4-[(5-carboxylatofuran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for 5-[[4-[(5-carboxylatofuran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate is O=C([O-])c1ccc(C[NH+]2CC[NH+](Cc3ccc(C(=O)[O-])o3)CC2)o1.
What is the InChIKey of 5-[[4-[(5-carboxylatofuran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate?
The InChIKey is PYBWJWDOFKNKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c19-15(20)13-3-1-11(23-13)9-17-5-7-18(8-6-17)10-12-2-4-14(24-12)16(21)22/h1-4H,5-10H2,(H,19,20)(H,21,22).
What are the key properties of 5-[[4-[(5-carboxylatofuran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate?
5-[[4-[(5-carboxylatofuran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate has a molecular weight of 334.33 g/mol, XLogP of -3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(5-carboxylatofuran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3915419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).