anthracen-9-ylmethyl(dimethyl)azanium;2-hydroxy-2-oxoacetate

C19H19NO4 — CID 139089922

IUPACanthracen-9-ylmethyl(dimethyl)azanium;2-hydroxy-2-oxoacetate
SMILESC[NH+](C)Cc1c2ccccc2cc2ccccc12.O=C([O-])C(=O)O
InChIInChI=1S/C17H17N.C2H2O4/c1-18(2)12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17;3-1(4)2(5)6/h3-11H,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWSYINKVQTDCSQE-UHFFFAOYSA-N
MW325.36 g/mol
LogP0.46
Rot. Bonds2

About anthracen-9-ylmethyl(dimethyl)azanium;2-hydroxy-2-oxoacetate

anthracen-9-ylmethyl(dimethyl)azanium;2-hydroxy-2-oxoacetate (PubChem CID 139089922) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is anthracen-9-ylmethyl(dimethyl)azanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Nameanthracen-9-ylmethyl(dimethyl)azanium;2-hydroxy-2-oxoacetate
PubChem CID139089922
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nameanthracen-9-ylmethyl(dimethyl)azanium;2-hydroxy-2-oxoacetate
SMILESC[NH+](C)Cc1c2ccccc2cc2ccccc12.O=C([O-])C(=O)O
InChIInChI=1S/C17H17N.C2H2O4/c1-18(2)12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17;3-1(4)2(5)6/h3-11H,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWSYINKVQTDCSQE-UHFFFAOYSA-N
XLogP0.46
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2-Methoxy-1-methyl-ethyl)-naphthalen-1-ylmethyl-amine oxalate
CID 16192668
N-(naphthalen-1-ylmethyl)-4-phenylbutan-2-amine;oxalic acid
CID 23724189
1-Naphthaleneethylamine, N-(2-diethylaminoethyl)-beta-(2-propenyl)-, bioxalate
CID 25171
1-Naphthaleneethylamine, beta-(2-butenyl)-N-(2-diethylaminoethyl)-, bioxalate
CID 6433541
1-Naphthaleneethylamine, beta-(2-butenyl)-N-(2-piperidinoethyl)-, bioxalate
CID 6433545
2-[Benzyl(naphthalen-2-ylmethyl)amino]acetic acid
CID 44473508
Anthracen-9-ylmethyl(dimethyl)azanium
CID 2308806
1, N-[(2-naphthalenyl)methyl]-N'-[[3-[(2-naphthalenyl)methyl]amino]propyl]-, tris(trifluoroacetate)
CID 391185
1-(Naphthalen-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17367038
1-(2-methylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
CID 44543493
1-(3-methylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
CID 44543494
N-[(2,5-difluorophenyl)methyl]-1-naphthalen-1-ylmethanamine;2,2,2-trifluoroacetic acid
CID 44543503

Frequently Asked Questions

What is the IUPAC name of anthracen-9-ylmethyl(dimethyl)azanium;2-hydroxy-2-oxoacetate?
The IUPAC name of anthracen-9-ylmethyl(dimethyl)azanium;2-hydroxy-2-oxoacetate (CID 139089922) is anthracen-9-ylmethyl(dimethyl)azanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for anthracen-9-ylmethyl(dimethyl)azanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for anthracen-9-ylmethyl(dimethyl)azanium;2-hydroxy-2-oxoacetate is C[NH+](C)Cc1c2ccccc2cc2ccccc12.O=C([O-])C(=O)O.
What is the InChIKey of anthracen-9-ylmethyl(dimethyl)azanium;2-hydroxy-2-oxoacetate?
The InChIKey is WSYINKVQTDCSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N.C2H2O4/c1-18(2)12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17;3-1(4)2(5)6/h3-11H,12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of anthracen-9-ylmethyl(dimethyl)azanium;2-hydroxy-2-oxoacetate?
anthracen-9-ylmethyl(dimethyl)azanium;2-hydroxy-2-oxoacetate has a molecular weight of 325.36 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-9-ylmethyl(dimethyl)azanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 139089922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).