[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]-dimethyl-octylazanium

C27H37N2O3+ — CID 101406229

IUPAC[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)c1ccc2oc(-c3ccc(N(C)C)cc3)c(O)c(=O)c2c1
InChIInChI=1S/C27H36N2O3/c1-6-7-8-9-10-11-18-29(4,5)22-16-17-24-23(19-22)25(30)26(31)27(32-24)20-12-14-21(15-13-20)28(2)3/h12-17,19H,6-11,18H2,1-5H3/p+1
InChIKeyBXDBHMBVPRDRHF-UHFFFAOYSA-O
MW437.60 g/mol
LogP6.16
Rot. Bonds10

About [2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]-dimethyl-octylazanium

[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]-dimethyl-octylazanium (PubChem CID 101406229) has the molecular formula C27H37N2O3+ and a molecular weight of 437.60 g/mol. Its IUPAC name is [2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]-dimethyl-octylazanium.

Molecular Properties

Compound Name[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]-dimethyl-octylazanium
PubChem CID101406229
Molecular FormulaC27H37N2O3+
Molecular Weight437.60 g/mol
Exact Mass437.28
IUPAC Name[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)c1ccc2oc(-c3ccc(N(C)C)cc3)c(O)c(=O)c2c1
InChIInChI=1S/C27H36N2O3/c1-6-7-8-9-10-11-18-29(4,5)22-16-17-24-23(19-22)25(30)26(31)27(32-24)20-12-14-21(15-13-20)28(2)3/h12-17,19H,6-11,18H2,1-5H3/p+1
InChIKeyBXDBHMBVPRDRHF-UHFFFAOYSA-O
XLogP6.16
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 ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium
CID 101356092
[2-[4-(dioctylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-dimethyl-(3-sulfopropyl)azanium
CID 177452451
4-[[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]amino]-4-oxobutanoic acid
CID 177453769
3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one
CID 58307678
2-[4-(dimethylamino)phenyl]-3-hydroxybenzo[h]chromen-4-one
CID 2988186
2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one
CID 66521692
hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]phenyl]-dimethylazanium
CID 101113439
ethyl 3-hydroxy-4-oxo-2-phenylchromene-6-carboxylate
CID 23286075
3-hydroxy-5-pentyl-2-phenylchromen-4-one
CID 67380018
2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one
CID 18372894
7-(dimethylamino)-4-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 54716435
2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one
CID 101427605

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]-dimethyl-octylazanium?
The IUPAC name of [2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]-dimethyl-octylazanium (CID 101406229) is [2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]-dimethyl-octylazanium.
What is the SMILES notation for [2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]-dimethyl-octylazanium?
The canonical SMILES for [2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]-dimethyl-octylazanium is CCCCCCCC[N+](C)(C)c1ccc2oc(-c3ccc(N(C)C)cc3)c(O)c(=O)c2c1.
What is the InChIKey of [2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]-dimethyl-octylazanium?
The InChIKey is BXDBHMBVPRDRHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H36N2O3/c1-6-7-8-9-10-11-18-29(4,5)22-16-17-24-23(19-22)25(30)26(31)27(32-24)20-12-14-21(15-13-20)28(2)3/h12-17,19H,6-11,18H2,1-5H3/p+1.
What are the key properties of [2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]-dimethyl-octylazanium?
[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]-dimethyl-octylazanium has a molecular weight of 437.60 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]-dimethyl-octylazanium is sourced from PubChem (CID 101406229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).