(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide

C32H46BrNO4 — CID 162675743

IUPAC(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide
SMILESCCCCCCCC[N+](C)(CCCCCCCC)Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.[Br-]
InChIInChI=1S/C32H45NO4.BrH/c1-4-6-8-10-12-14-19-33(3,20-15-13-11-9-7-5-2)23-24-21-26-30(28(35)22-24)32(37)29-25(31(26)36)17-16-18-27(29)34;/h16-18,21-22H,4-15,19-20,23H2,1-3H3,(H-,34,35,37);1H
InChIKeyGNDNLXMRVJWHLS-UHFFFAOYSA-N
MW588.63 g/mol
LogP4.54
Rot. Bonds16

About (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide

(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide (PubChem CID 162675743) has the molecular formula C32H46BrNO4 and a molecular weight of 588.63 g/mol. Its IUPAC name is (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide.

Molecular Properties

Compound Name(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide
PubChem CID162675743
Molecular FormulaC32H46BrNO4
Molecular Weight588.63 g/mol
Exact Mass587.26
IUPAC Name(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide
SMILESCCCCCCCC[N+](C)(CCCCCCCC)Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.[Br-]
InChIInChI=1S/C32H45NO4.BrH/c1-4-6-8-10-12-14-19-33(3,20-15-13-11-9-7-5-2)23-24-21-26-30(28(35)22-24)32(37)29-25(31(26)36)17-16-18-27(29)34;/h16-18,21-22H,4-15,19-20,23H2,1-3H3,(H-,34,35,37);1H
InChIKeyGNDNLXMRVJWHLS-UHFFFAOYSA-N
XLogP4.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.63
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide
CID 71503915
(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium
CID 71460048
(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dodecyl-dimethylazanium
CID 71461748
decyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium
CID 71504093
3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione
CID 167231252
1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide
CID 71617639
(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl thiocyanate
CID 24864984
dimethyl-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide
CID 70693311
2-bromo-3-heptyl-5-hydroxynaphthalene-1,4-dione
CID 3829519
3,8-dihydroxy-9,10-dioxo-1-(213C)propylanthracene-2-carboxylic acid
CID 10735496
2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium
CID 71506468
benzyl-methyl-octadecyl-propylazanium
CID 158066807

Frequently Asked Questions

What is the IUPAC name of (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide?
The IUPAC name of (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide (CID 162675743) is (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide.
What is the SMILES notation for (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide?
The canonical SMILES for (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide is CCCCCCCC[N+](C)(CCCCCCCC)Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.[Br-].
What is the InChIKey of (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide?
The InChIKey is GNDNLXMRVJWHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO4.BrH/c1-4-6-8-10-12-14-19-33(3,20-15-13-11-9-7-5-2)23-24-21-26-30(28(35)22-24)32(37)29-25(31(26)36)17-16-18-27(29)34;/h16-18,21-22H,4-15,19-20,23H2,1-3H3,(H-,34,35,37);1H.
What are the key properties of (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide?
(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide has a molecular weight of 588.63 g/mol, XLogP of 4.54, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide is sourced from PubChem (CID 162675743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).