carboxy-(9H-fluoren-9-yl)-methyl-(3-phenylprop-2-enyl)azanium

C24H22NO2+ — CID 54194173

IUPACcarboxy-(9H-fluoren-9-yl)-methyl-(3-phenylprop-2-enyl)azanium
SMILESC[N+](CC=Cc1ccccc1)(C(=O)O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H21NO2/c1-25(24(26)27,17-9-12-18-10-3-2-4-11-18)23-21-15-7-5-13-19(21)20-14-6-8-16-22(20)23/h2-16,23H,17H2,1H3/p+1
InChIKeyDIAGKGIUYGGYTK-UHFFFAOYSA-O
MW356.45 g/mol
LogP5.59
Rot. Bonds4

About carboxy-(9H-fluoren-9-yl)-methyl-(3-phenylprop-2-enyl)azanium

carboxy-(9H-fluoren-9-yl)-methyl-(3-phenylprop-2-enyl)azanium (PubChem CID 54194173) has the molecular formula C24H22NO2+ and a molecular weight of 356.45 g/mol. Its IUPAC name is carboxy-(9H-fluoren-9-yl)-methyl-(3-phenylprop-2-enyl)azanium.

Molecular Properties

Compound Namecarboxy-(9H-fluoren-9-yl)-methyl-(3-phenylprop-2-enyl)azanium
PubChem CID54194173
Molecular FormulaC24H22NO2+
Molecular Weight356.45 g/mol
Exact Mass356.16
IUPAC Namecarboxy-(9H-fluoren-9-yl)-methyl-(3-phenylprop-2-enyl)azanium
SMILESC[N+](CC=Cc1ccccc1)(C(=O)O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H21NO2/c1-25(24(26)27,17-9-12-18-10-3-2-4-11-18)23-21-15-7-5-13-19(21)20-14-6-8-16-22(20)23/h2-16,23H,17H2,1H3/p+1
InChIKeyDIAGKGIUYGGYTK-UHFFFAOYSA-O
XLogP5.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[(E)-3-phenylprop-2-enyl]azanium
CID 6434151
[methyl-phenyl-(3-phenylprop-2-enyl)azaniumyl]formate
CID 67682452
2-hydroxyethyl-dimethyl-(3-phenylprop-2-enyl)azanium
CID 57155174
1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid
CID 80563415
9H-fluoren-9-ylmethyl 3-phenylprop-2-enoate
CID 91551203
2-bromoethyl-dimethyl-(3-phenylprop-2-enyl)azanium
CID 4162929
acetic acid;stilbene
CID 172803728
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
dimethyl-(naphthalen-1-ylmethyl)-(3-phenylprop-2-enyl)azanium chloride
CID 73385961
1-acetyl-2-[(Z)-3-phenylprop-2-enoxy]-2H-indol-3-one
CID 11449651
(E)-5-phenylpent-4-enoic acid
CID 5370650
(E)-5-[(E)-3-phenylprop-2-enoxy]pent-3-en-2-one
CID 11310468

Frequently Asked Questions

What is the IUPAC name of carboxy-(9H-fluoren-9-yl)-methyl-(3-phenylprop-2-enyl)azanium?
The IUPAC name of carboxy-(9H-fluoren-9-yl)-methyl-(3-phenylprop-2-enyl)azanium (CID 54194173) is carboxy-(9H-fluoren-9-yl)-methyl-(3-phenylprop-2-enyl)azanium.
What is the SMILES notation for carboxy-(9H-fluoren-9-yl)-methyl-(3-phenylprop-2-enyl)azanium?
The canonical SMILES for carboxy-(9H-fluoren-9-yl)-methyl-(3-phenylprop-2-enyl)azanium is C[N+](CC=Cc1ccccc1)(C(=O)O)C1c2ccccc2-c2ccccc21.
What is the InChIKey of carboxy-(9H-fluoren-9-yl)-methyl-(3-phenylprop-2-enyl)azanium?
The InChIKey is DIAGKGIUYGGYTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21NO2/c1-25(24(26)27,17-9-12-18-10-3-2-4-11-18)23-21-15-7-5-13-19(21)20-14-6-8-16-22(20)23/h2-16,23H,17H2,1H3/p+1.
What are the key properties of carboxy-(9H-fluoren-9-yl)-methyl-(3-phenylprop-2-enyl)azanium?
carboxy-(9H-fluoren-9-yl)-methyl-(3-phenylprop-2-enyl)azanium has a molecular weight of 356.45 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-(9H-fluoren-9-yl)-methyl-(3-phenylprop-2-enyl)azanium is sourced from PubChem (CID 54194173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).