methyl-[(2S)-3-methyl-4-[2-(4-methylphenyl)ethynyl]-2-phenylchromen-2-yl]azanium

C26H24NO+ — CID 2272139

IUPACmethyl-[(2S)-3-methyl-4-[2-(4-methylphenyl)ethynyl]-2-phenylchromen-2-yl]azanium
SMILESC[NH2+][C@@]1(c2ccccc2)Oc2ccccc2C(C#Cc2ccc(C)cc2)=C1C
InChIInChI=1S/C26H23NO/c1-19-13-15-21(16-14-19)17-18-23-20(2)26(27-3,22-9-5-4-6-10-22)28-25-12-8-7-11-24(23)25/h4-16,27H,1-3H3/p+1/t26-/m1/s1
InChIKeyQCJXFRJCDSLUKQ-AREMUKBSSA-O
MW366.48 g/mol
LogP4.26
Rot. Bonds2

About methyl-[(2S)-3-methyl-4-[2-(4-methylphenyl)ethynyl]-2-phenylchromen-2-yl]azanium

methyl-[(2S)-3-methyl-4-[2-(4-methylphenyl)ethynyl]-2-phenylchromen-2-yl]azanium (PubChem CID 2272139) has the molecular formula C26H24NO+ and a molecular weight of 366.48 g/mol. Its IUPAC name is methyl-[(2S)-3-methyl-4-[2-(4-methylphenyl)ethynyl]-2-phenylchromen-2-yl]azanium.

Molecular Properties

Compound Namemethyl-[(2S)-3-methyl-4-[2-(4-methylphenyl)ethynyl]-2-phenylchromen-2-yl]azanium
PubChem CID2272139
Molecular FormulaC26H24NO+
Molecular Weight366.48 g/mol
Exact Mass366.19
IUPAC Namemethyl-[(2S)-3-methyl-4-[2-(4-methylphenyl)ethynyl]-2-phenylchromen-2-yl]azanium
SMILESC[NH2+][C@@]1(c2ccccc2)Oc2ccccc2C(C#Cc2ccc(C)cc2)=C1C
InChIInChI=1S/C26H23NO/c1-19-13-15-21(16-14-19)17-18-23-20(2)26(27-3,22-9-5-4-6-10-22)28-25-12-8-7-11-24(23)25/h4-16,27H,1-3H3/p+1/t26-/m1/s1
InChIKeyQCJXFRJCDSLUKQ-AREMUKBSSA-O
XLogP4.26
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-[(2S)-3-methyl-4-[2-(4-methylphenyl)ethynyl]-2-phenylchromen-2-yl]azanium?
The IUPAC name of methyl-[(2S)-3-methyl-4-[2-(4-methylphenyl)ethynyl]-2-phenylchromen-2-yl]azanium (CID 2272139) is methyl-[(2S)-3-methyl-4-[2-(4-methylphenyl)ethynyl]-2-phenylchromen-2-yl]azanium.
What is the SMILES notation for methyl-[(2S)-3-methyl-4-[2-(4-methylphenyl)ethynyl]-2-phenylchromen-2-yl]azanium?
The canonical SMILES for methyl-[(2S)-3-methyl-4-[2-(4-methylphenyl)ethynyl]-2-phenylchromen-2-yl]azanium is C[NH2+][C@@]1(c2ccccc2)Oc2ccccc2C(C#Cc2ccc(C)cc2)=C1C.
What is the InChIKey of methyl-[(2S)-3-methyl-4-[2-(4-methylphenyl)ethynyl]-2-phenylchromen-2-yl]azanium?
The InChIKey is QCJXFRJCDSLUKQ-AREMUKBSSA-O. The full InChI is InChI=1S/C26H23NO/c1-19-13-15-21(16-14-19)17-18-23-20(2)26(27-3,22-9-5-4-6-10-22)28-25-12-8-7-11-24(23)25/h4-16,27H,1-3H3/p+1/t26-/m1/s1.
What are the key properties of methyl-[(2S)-3-methyl-4-[2-(4-methylphenyl)ethynyl]-2-phenylchromen-2-yl]azanium?
methyl-[(2S)-3-methyl-4-[2-(4-methylphenyl)ethynyl]-2-phenylchromen-2-yl]azanium has a molecular weight of 366.48 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2S)-3-methyl-4-[2-(4-methylphenyl)ethynyl]-2-phenylchromen-2-yl]azanium is sourced from PubChem (CID 2272139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).