(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium

C36H54NO5+ — CID 71460048

IUPAC(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O
InChIInChI=1S/C36H53NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37(2,3)26-27-22-29-33(31(38)23-27)36(41)34-30(35(29)40)24-28(42-4)25-32(34)39/h22-25H,5-21,26H2,1-4H3,(H-,38,39,41)/p+1
InChIKeyUNJLEJPWAUNMQJ-UHFFFAOYSA-O
MW580.83 g/mol
LogP8.72
Rot. Bonds20

About (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium

(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium (PubChem CID 71460048) has the molecular formula C36H54NO5+ and a molecular weight of 580.83 g/mol. Its IUPAC name is (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium.

Molecular Properties

Compound Name(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium
PubChem CID71460048
Molecular FormulaC36H54NO5+
Molecular Weight580.83 g/mol
Exact Mass580.40
IUPAC Name(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O
InChIInChI=1S/C36H53NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37(2,3)26-27-22-29-33(31(38)23-27)36(41)34-30(35(29)40)24-28(42-4)25-32(34)39/h22-25H,5-21,26H2,1-4H3,(H-,38,39,41)/p+1
InChIKeyUNJLEJPWAUNMQJ-UHFFFAOYSA-O
XLogP8.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.83
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(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
dimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium
CID 70689102
dimethyl-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide
CID 70693311
dihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide
CID 71503915
2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium
CID 71506468
(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide
CID 162675743
3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione
CID 163064188
4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde
CID 15559229
8-hydroxy-6-methoxybenzo[f][2]benzofuran-4,9-dione
CID 70686001
dodecyl-[(3-hydroxyphenyl)methyl]-dimethylazanium
CID 87711263
1-hydroxy-6-methoxy-3,8-dimethylanthracene-9,10-dione
CID 59981445

Frequently Asked Questions

What is the IUPAC name of (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium?
The IUPAC name of (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium (CID 71460048) is (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium.
What is the SMILES notation for (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium?
The canonical SMILES for (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O.
What is the InChIKey of (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium?
The InChIKey is UNJLEJPWAUNMQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H53NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37(2,3)26-27-22-29-33(31(38)23-27)36(41)34-30(35(29)40)24-28(42-4)25-32(34)39/h22-25H,5-21,26H2,1-4H3,(H-,38,39,41)/p+1.
What are the key properties of (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium?
(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium has a molecular weight of 580.83 g/mol, XLogP of 8.72, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium is sourced from PubChem (CID 71460048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).