1-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-carboxynaphthalen-2-olate

C18H20N2O4 — CID 54715197

IUPAC1-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-carboxynaphthalen-2-olate
SMILESCC(=O)N1CC[NH+](Cc2c([O-])c(C(=O)O)cc3ccccc23)CC1
InChIInChI=1S/C18H20N2O4/c1-12(21)20-8-6-19(7-9-20)11-16-14-5-3-2-4-13(14)10-15(17(16)22)18(23)24/h2-5,10,22H,6-9,11H2,1H3,(H,23,24)
InChIKeyZNNCUDIWURPIIE-UHFFFAOYSA-N
MW328.37 g/mol
LogP-0.14
Rot. Bonds3

About 1-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-carboxynaphthalen-2-olate

1-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-carboxynaphthalen-2-olate (PubChem CID 54715197) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-carboxynaphthalen-2-olate.

Molecular Properties

Compound Name1-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-carboxynaphthalen-2-olate
PubChem CID54715197
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name1-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-carboxynaphthalen-2-olate
SMILESCC(=O)N1CC[NH+](Cc2c([O-])c(C(=O)O)cc3ccccc23)CC1
InChIInChI=1S/C18H20N2O4/c1-12(21)20-8-6-19(7-9-20)11-16-14-5-3-2-4-13(14)10-15(17(16)22)18(23)24/h2-5,10,22H,6-9,11H2,1H3,(H,23,24)
InChIKeyZNNCUDIWURPIIE-UHFFFAOYSA-N
XLogP-0.14
TPSA85.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

dicesium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate
CID 54702486
1-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7999606
1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754444
1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6943021
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one
CID 69422292
4-ethyl-3-hydroxynaphthalene-2-carboxylic acid
CID 141486602
3-carboxy-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-olate
CID 54721974
3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one
CID 4742437
[4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 6967992
aluminum 4-(3-carboxy-2-oxidonaphthalen-1-yl)-3-oxidonaphthalene-2-carboxylate
CID 54682510
1-[2,4-dimethyl-5-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 9397485
1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol
CID 4144611

Frequently Asked Questions

What is the IUPAC name of 1-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-carboxynaphthalen-2-olate?
The IUPAC name of 1-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-carboxynaphthalen-2-olate (CID 54715197) is 1-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-carboxynaphthalen-2-olate.
What is the SMILES notation for 1-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-carboxynaphthalen-2-olate?
The canonical SMILES for 1-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-carboxynaphthalen-2-olate is CC(=O)N1CC[NH+](Cc2c([O-])c(C(=O)O)cc3ccccc23)CC1.
What is the InChIKey of 1-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-carboxynaphthalen-2-olate?
The InChIKey is ZNNCUDIWURPIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12(21)20-8-6-19(7-9-20)11-16-14-5-3-2-4-13(14)10-15(17(16)22)18(23)24/h2-5,10,22H,6-9,11H2,1H3,(H,23,24).
What are the key properties of 1-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-carboxynaphthalen-2-olate?
1-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-carboxynaphthalen-2-olate has a molecular weight of 328.37 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-acetylpiperazin-1-ium-1-yl)methyl]-3-carboxynaphthalen-2-olate is sourced from PubChem (CID 54715197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).