[2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium

C27H37N2O3+ — CID 101356092

IUPAC[2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium
SMILESCCCCN(CCCC)c1ccc(-c2oc3ccc(C[N+](C)(C)C)cc3c(=O)c2O)cc1
InChIInChI=1S/C27H36N2O3/c1-6-8-16-28(17-9-7-2)22-13-11-21(12-14-22)27-26(31)25(30)23-18-20(19-29(3,4)5)10-15-24(23)32-27/h10-15,18H,6-9,16-17,19H2,1-5H3/p+1
InChIKeyYDQMJHWJRGOBLZ-UHFFFAOYSA-O
MW437.60 g/mol
LogP5.78
Rot. Bonds10

About [2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium

[2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium (PubChem CID 101356092) has the molecular formula C27H37N2O3+ and a molecular weight of 437.60 g/mol. Its IUPAC name is [2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium.

Molecular Properties

Compound Name[2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium
PubChem CID101356092
Molecular FormulaC27H37N2O3+
Molecular Weight437.60 g/mol
Exact Mass437.28
IUPAC Name[2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium
SMILESCCCCN(CCCC)c1ccc(-c2oc3ccc(C[N+](C)(C)C)cc3c(=O)c2O)cc1
InChIInChI=1S/C27H36N2O3/c1-6-8-16-28(17-9-7-2)22-13-11-21(12-14-22)27-26(31)25(30)23-18-20(19-29(3,4)5)10-15-24(23)32-27/h10-15,18H,6-9,16-17,19H2,1-5H3/p+1
InChIKeyYDQMJHWJRGOBLZ-UHFFFAOYSA-O
XLogP5.78
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.60
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(dioctylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-dimethyl-(3-sulfopropyl)azanium
CID 177452451
2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one
CID 66521692
3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one
CID 58307678
2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one
CID 101427605
3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-(11-hydroxyundecyl)chromen-4-one
CID 58307669
4-[[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]amino]-4-oxobutanoic acid
CID 177453769
N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
CID 67427433
2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one
CID 18372894
3-hydroxy-2-(4-imidazol-1-ylphenyl)-6-(2-oxopropyl)chromen-4-one
CID 58097571
ethyl 3-hydroxy-4-oxo-2-phenylchromene-6-carboxylate
CID 23286075
7-hexyl-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
CID 123768605
6-[(dimethylamino)methyl]-3-methyl-2-phenylchromen-4-one
CID 27708

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium?
The IUPAC name of [2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium (CID 101356092) is [2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium.
What is the SMILES notation for [2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium?
The canonical SMILES for [2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium is CCCCN(CCCC)c1ccc(-c2oc3ccc(C[N+](C)(C)C)cc3c(=O)c2O)cc1.
What is the InChIKey of [2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium?
The InChIKey is YDQMJHWJRGOBLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H36N2O3/c1-6-8-16-28(17-9-7-2)22-13-11-21(12-14-22)27-26(31)25(30)23-18-20(19-29(3,4)5)10-15-24(23)32-27/h10-15,18H,6-9,16-17,19H2,1-5H3/p+1.
What are the key properties of [2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium?
[2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium has a molecular weight of 437.60 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium is sourced from PubChem (CID 101356092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).