2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium

C35H52NO5+ — CID 71506468

IUPAC2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCOc1cc(C)cc2c1C(=O)c1c(O)cc(OC)cc1C2=O
InChIInChI=1S/C35H51NO5/c1-6-8-10-12-14-16-18-36(4,19-17-15-13-11-9-7-2)20-21-41-31-23-26(3)22-28-33(31)35(39)32-29(34(28)38)24-27(40-5)25-30(32)37/h22-25H,6-21H2,1-5H3/p+1
InChIKeyVRGMOAMKXAOMBZ-UHFFFAOYSA-O
MW566.80 g/mol
LogP8.03
Rot. Bonds19

About 2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium

2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium (PubChem CID 71506468) has the molecular formula C35H52NO5+ and a molecular weight of 566.80 g/mol. Its IUPAC name is 2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium.

Molecular Properties

Compound Name2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium
PubChem CID71506468
Molecular FormulaC35H52NO5+
Molecular Weight566.80 g/mol
Exact Mass566.38
IUPAC Name2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCOc1cc(C)cc2c1C(=O)c1c(O)cc(OC)cc1C2=O
InChIInChI=1S/C35H51NO5/c1-6-8-10-12-14-16-18-36(4,19-17-15-13-11-9-7-2)20-21-41-31-23-26(3)22-28-33(31)35(39)32-29(34(28)38)24-27(40-5)25-30(32)37/h22-25H,6-21H2,1-5H3/p+1
InChIKeyVRGMOAMKXAOMBZ-UHFFFAOYSA-O
XLogP8.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.80
LogP ≤ 58.03
H-Bond Donors ≤ 51
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

dihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide
CID 71503915
decyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium
CID 71504093
1-(2-bromoethoxy)-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione
CID 71506089
(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
1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione
CID 3592817
1,3,8-trimethoxy-6-methylanthracene-9,10-dione
CID 7330510
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
1,8-dihydroxy-3-methyl-6-prop-2-ynoxyanthracene-9,10-dione
CID 155525964
3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione
CID 167231252
(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide
CID 162675743

Frequently Asked Questions

What is the IUPAC name of 2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium?
The IUPAC name of 2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium (CID 71506468) is 2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium.
What is the SMILES notation for 2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium?
The canonical SMILES for 2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium is CCCCCCCC[N+](C)(CCCCCCCC)CCOc1cc(C)cc2c1C(=O)c1c(O)cc(OC)cc1C2=O.
What is the InChIKey of 2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium?
The InChIKey is VRGMOAMKXAOMBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H51NO5/c1-6-8-10-12-14-16-18-36(4,19-17-15-13-11-9-7-2)20-21-41-31-23-26(3)22-28-33(31)35(39)32-29(34(28)38)24-27(40-5)25-30(32)37/h22-25H,6-21H2,1-5H3/p+1.
What are the key properties of 2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium?
2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium has a molecular weight of 566.80 g/mol, XLogP of 8.03, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium is sourced from PubChem (CID 71506468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).