[4-(4-hydroxyphenyl)-2,3-dihydrochromen-4-yl]-trimethylazanium

C18H22NO2+ — CID 174495818

IUPAC[4-(4-hydroxyphenyl)-2,3-dihydrochromen-4-yl]-trimethylazanium
SMILESC[N+](C)(C)C1(c2ccc(O)cc2)CCOc2ccccc21
InChIInChI=1S/C18H21NO2/c1-19(2,3)18(14-8-10-15(20)11-9-14)12-13-21-17-7-5-4-6-16(17)18/h4-11H,12-13H2,1-3H3/p+1
InChIKeyBLPKMKLTARPLLG-UHFFFAOYSA-O
MW284.38 g/mol
LogP3.12
Rot. Bonds2

About [4-(4-hydroxyphenyl)-2,3-dihydrochromen-4-yl]-trimethylazanium

[4-(4-hydroxyphenyl)-2,3-dihydrochromen-4-yl]-trimethylazanium (PubChem CID 174495818) has the molecular formula C18H22NO2+ and a molecular weight of 284.38 g/mol. Its IUPAC name is [4-(4-hydroxyphenyl)-2,3-dihydrochromen-4-yl]-trimethylazanium.

Molecular Properties

Compound Name[4-(4-hydroxyphenyl)-2,3-dihydrochromen-4-yl]-trimethylazanium
PubChem CID174495818
Molecular FormulaC18H22NO2+
Molecular Weight284.38 g/mol
Exact Mass284.16
IUPAC Name[4-(4-hydroxyphenyl)-2,3-dihydrochromen-4-yl]-trimethylazanium
SMILESC[N+](C)(C)C1(c2ccc(O)cc2)CCOc2ccccc21
InChIInChI=1S/C18H21NO2/c1-19(2,3)18(14-8-10-15(20)11-9-14)12-13-21-17-7-5-4-6-16(17)18/h4-11H,12-13H2,1-3H3/p+1
InChIKeyBLPKMKLTARPLLG-UHFFFAOYSA-O
XLogP3.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.12
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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Related Compounds

4-(4-phenylphenyl)-2,3-dihydrochromen-4-ol
CID 164665329
4,4-diiodo-2,3-dihydrochromene
CID 138563808
(4R)-4-(dimethylamino)-2,3-dihydrochromene-4-carboxylic acid
CID 51887898
4-(4-bromo-3-fluorophenyl)-2,3-dihydrochromen-4-ol
CID 175981158
4-propan-2-yl-2,3-dihydrochromene-4-carboxylic acid
CID 79428676
4-[(2S)-2,4,4-trimethyl-3H-chromen-2-yl]phenol
CID 1202572
spiro[2,3-dihydrochromene-4,9'-fluorene]
CID 170928840
(4-methyl-2,3-dihydrochromen-4-yl)methanamine
CID 65408065
4-propan-2-yl-2,3-dihydrochromen-4-amine
CID 126977471
spiro[2,3-dihydrochromene-4,3'-pyrrolidine]
CID 59233929
4-hydroxy-2,3-dihydrochromene-4-carboxamide
CID 62224010
4-(aminomethyl)-2,3-dihydrochromen-4-ol;hydrochloride
CID 12914868

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxyphenyl)-2,3-dihydrochromen-4-yl]-trimethylazanium?
The IUPAC name of [4-(4-hydroxyphenyl)-2,3-dihydrochromen-4-yl]-trimethylazanium (CID 174495818) is [4-(4-hydroxyphenyl)-2,3-dihydrochromen-4-yl]-trimethylazanium.
What is the SMILES notation for [4-(4-hydroxyphenyl)-2,3-dihydrochromen-4-yl]-trimethylazanium?
The canonical SMILES for [4-(4-hydroxyphenyl)-2,3-dihydrochromen-4-yl]-trimethylazanium is C[N+](C)(C)C1(c2ccc(O)cc2)CCOc2ccccc21.
What is the InChIKey of [4-(4-hydroxyphenyl)-2,3-dihydrochromen-4-yl]-trimethylazanium?
The InChIKey is BLPKMKLTARPLLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21NO2/c1-19(2,3)18(14-8-10-15(20)11-9-14)12-13-21-17-7-5-4-6-16(17)18/h4-11H,12-13H2,1-3H3/p+1.
What are the key properties of [4-(4-hydroxyphenyl)-2,3-dihydrochromen-4-yl]-trimethylazanium?
[4-(4-hydroxyphenyl)-2,3-dihydrochromen-4-yl]-trimethylazanium has a molecular weight of 284.38 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyphenyl)-2,3-dihydrochromen-4-yl]-trimethylazanium is sourced from PubChem (CID 174495818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).