phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate

C24H21NO2 — CID 172523828

IUPACphenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate
SMILES[CH2-]C(C)(C)[n+]1c2ccccc2c(C(=O)Oc2ccccc2)c2ccccc21
InChIInChI=1S/C24H21NO2/c1-24(2,3)25-20-15-9-7-13-18(20)22(19-14-8-10-16-21(19)25)23(26)27-17-11-5-4-6-12-17/h4-16H,1H2,2-3H3
InChIKeyOPCSIRXXYAGFQL-UHFFFAOYSA-N
MW355.44 g/mol
LogP5.07
Rot. Bonds3

About phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate

phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate (PubChem CID 172523828) has the molecular formula C24H21NO2 and a molecular weight of 355.44 g/mol. Its IUPAC name is phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate.

Molecular Properties

Compound Namephenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate
PubChem CID172523828
Molecular FormulaC24H21NO2
Molecular Weight355.44 g/mol
Exact Mass355.16
IUPAC Namephenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate
SMILES[CH2-]C(C)(C)[n+]1c2ccccc2c(C(=O)Oc2ccccc2)c2ccccc21
InChIInChI=1S/C24H21NO2/c1-24(2,3)25-20-15-9-7-13-18(20)22(19-14-8-10-16-21(19)25)23(26)27-17-11-5-4-6-12-17/h4-16H,1H2,2-3H3
InChIKeyOPCSIRXXYAGFQL-UHFFFAOYSA-N
XLogP5.07
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide
CID 19364939
(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 162192051
(4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 4090268
(4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 15869224
phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate
CID 21043485
3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid
CID 154449006
[4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate
CID 59984058
disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate
CID 21043493
diphenyl naphthalene-1,2-dicarboxylate
CID 22408719
phenyl 4-tert-butylbenzoate
CID 733785
CID 15229707
CID 15229707
4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
CID 172860519

Frequently Asked Questions

What is the IUPAC name of phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate?
The IUPAC name of phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate (CID 172523828) is phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate.
What is the SMILES notation for phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate?
The canonical SMILES for phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate is [CH2-]C(C)(C)[n+]1c2ccccc2c(C(=O)Oc2ccccc2)c2ccccc21.
What is the InChIKey of phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate?
The InChIKey is OPCSIRXXYAGFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2/c1-24(2,3)25-20-15-9-7-13-18(20)22(19-14-8-10-16-21(19)25)23(26)27-17-11-5-4-6-12-17/h4-16H,1H2,2-3H3.
What are the key properties of phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate?
phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate is sourced from PubChem (CID 172523828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).