cyclohexyl-[[4-[(8-fluoro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium

C25H30FN2O2+ — CID 25271223

IUPACcyclohexyl-[[4-[(8-fluoro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium
SMILESC[N+](C)(Cc1ccc(NC(=O)C2=Cc3cccc(F)c3OC2)cc1)C1CCCCC1
InChIInChI=1S/C25H29FN2O2/c1-28(2,22-8-4-3-5-9-22)16-18-11-13-21(14-12-18)27-25(29)20-15-19-7-6-10-23(26)24(19)30-17-20/h6-7,10-15,22H,3-5,8-9,16-17H2,1-2H3/p+1
InChIKeyWHHMDGUAVPZZMY-UHFFFAOYSA-O
MW409.53 g/mol
LogP5.15
Rot. Bonds5

About cyclohexyl-[[4-[(8-fluoro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium

cyclohexyl-[[4-[(8-fluoro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium (PubChem CID 25271223) has the molecular formula C25H30FN2O2+ and a molecular weight of 409.53 g/mol. Its IUPAC name is cyclohexyl-[[4-[(8-fluoro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium.

Molecular Properties

Compound Namecyclohexyl-[[4-[(8-fluoro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium
PubChem CID25271223
Molecular FormulaC25H30FN2O2+
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Namecyclohexyl-[[4-[(8-fluoro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium
SMILESC[N+](C)(Cc1ccc(NC(=O)C2=Cc3cccc(F)c3OC2)cc1)C1CCCCC1
InChIInChI=1S/C25H29FN2O2/c1-28(2,22-8-4-3-5-9-22)16-18-11-13-21(14-12-18)27-25(29)20-15-19-7-6-10-23(26)24(19)30-17-20/h6-7,10-15,22H,3-5,8-9,16-17H2,1-2H3/p+1
InChIKeyWHHMDGUAVPZZMY-UHFFFAOYSA-O
XLogP5.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 cyclohexyl-[[4-[(8-fluoro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium?
The IUPAC name of cyclohexyl-[[4-[(8-fluoro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium (CID 25271223) is cyclohexyl-[[4-[(8-fluoro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium.
What is the SMILES notation for cyclohexyl-[[4-[(8-fluoro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium?
The canonical SMILES for cyclohexyl-[[4-[(8-fluoro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium is C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cccc(F)c3OC2)cc1)C1CCCCC1.
What is the InChIKey of cyclohexyl-[[4-[(8-fluoro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium?
The InChIKey is WHHMDGUAVPZZMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29FN2O2/c1-28(2,22-8-4-3-5-9-22)16-18-11-13-21(14-12-18)27-25(29)20-15-19-7-6-10-23(26)24(19)30-17-20/h6-7,10-15,22H,3-5,8-9,16-17H2,1-2H3/p+1.
What are the key properties of cyclohexyl-[[4-[(8-fluoro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium?
cyclohexyl-[[4-[(8-fluoro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium has a molecular weight of 409.53 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[[4-[(8-fluoro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium is sourced from PubChem (CID 25271223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).