benzyl-dimethyl-(2-phenoxyethyl)azanium;3-carboxynaphthalen-2-olate

C28H29NO4 — CID 54678490

IUPACbenzyl-dimethyl-(2-phenoxyethyl)azanium;3-carboxynaphthalen-2-olate
SMILESC[N+](C)(CCOc1ccccc1)Cc1ccccc1.O=C(O)c1cc2ccccc2cc1[O-]
InChIInChI=1S/C17H22NO.C11H8O3/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h3-12H,13-15H2,1-2H3;1-6,12H,(H,13,14)/q+1;/p-1
InChIKeyPMPQCPQAHTXCDK-UHFFFAOYSA-M
MW443.54 g/mol
LogP4.95
Rot. Bonds7

About benzyl-dimethyl-(2-phenoxyethyl)azanium;3-carboxynaphthalen-2-olate

benzyl-dimethyl-(2-phenoxyethyl)azanium;3-carboxynaphthalen-2-olate (PubChem CID 54678490) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is benzyl-dimethyl-(2-phenoxyethyl)azanium;3-carboxynaphthalen-2-olate.

Molecular Properties

Compound Namebenzyl-dimethyl-(2-phenoxyethyl)azanium;3-carboxynaphthalen-2-olate
PubChem CID54678490
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Namebenzyl-dimethyl-(2-phenoxyethyl)azanium;3-carboxynaphthalen-2-olate
SMILESC[N+](C)(CCOc1ccccc1)Cc1ccccc1.O=C(O)c1cc2ccccc2cc1[O-]
InChIInChI=1S/C17H22NO.C11H8O3/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h3-12H,13-15H2,1-2H3;1-6,12H,(H,13,14)/q+1;/p-1
InChIKeyPMPQCPQAHTXCDK-UHFFFAOYSA-M
XLogP4.95
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-(2-phenoxyethyl)azanium;3-carboxynaphthalen-2-olate?
The IUPAC name of benzyl-dimethyl-(2-phenoxyethyl)azanium;3-carboxynaphthalen-2-olate (CID 54678490) is benzyl-dimethyl-(2-phenoxyethyl)azanium;3-carboxynaphthalen-2-olate.
What is the SMILES notation for benzyl-dimethyl-(2-phenoxyethyl)azanium;3-carboxynaphthalen-2-olate?
The canonical SMILES for benzyl-dimethyl-(2-phenoxyethyl)azanium;3-carboxynaphthalen-2-olate is C[N+](C)(CCOc1ccccc1)Cc1ccccc1.O=C(O)c1cc2ccccc2cc1[O-].
What is the InChIKey of benzyl-dimethyl-(2-phenoxyethyl)azanium;3-carboxynaphthalen-2-olate?
The InChIKey is PMPQCPQAHTXCDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22NO.C11H8O3/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h3-12H,13-15H2,1-2H3;1-6,12H,(H,13,14)/q+1;/p-1.
What are the key properties of benzyl-dimethyl-(2-phenoxyethyl)azanium;3-carboxynaphthalen-2-olate?
benzyl-dimethyl-(2-phenoxyethyl)azanium;3-carboxynaphthalen-2-olate has a molecular weight of 443.54 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-(2-phenoxyethyl)azanium;3-carboxynaphthalen-2-olate is sourced from PubChem (CID 54678490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).