(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dodecyl-dimethylazanium

C30H42NO5+ — CID 71461748

IUPAC(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O
InChIInChI=1S/C30H41NO5/c1-5-6-7-8-9-10-11-12-13-14-15-31(2,3)20-21-16-23-27(25(32)17-21)30(35)28-24(29(23)34)18-22(36-4)19-26(28)33/h16-19H,5-15,20H2,1-4H3,(H-,32,33,35)/p+1
InChIKeyUDRZYXLUUFHQCP-UHFFFAOYSA-O
MW496.67 g/mol
LogP6.38
Rot. Bonds14

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

(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dodecyl-dimethylazanium (PubChem CID 71461748) has the molecular formula C30H42NO5+ and a molecular weight of 496.67 g/mol. Its IUPAC name is (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Name(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dodecyl-dimethylazanium
PubChem CID71461748
Molecular FormulaC30H42NO5+
Molecular Weight496.67 g/mol
Exact Mass496.31
IUPAC Name(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O
InChIInChI=1S/C30H41NO5/c1-5-6-7-8-9-10-11-12-13-14-15-31(2,3)20-21-16-23-27(25(32)17-21)30(35)28-24(29(23)34)18-22(36-4)19-26(28)33/h16-19H,5-15,20H2,1-4H3,(H-,32,33,35)/p+1
InChIKeyUDRZYXLUUFHQCP-UHFFFAOYSA-O
XLogP6.38
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 56.38
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-dimethyl-octadecylazanium
CID 71460048
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-dodecyl-dimethylazanium?
The IUPAC name of (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dodecyl-dimethylazanium (CID 71461748) is (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dodecyl-dimethylazanium.
What is the SMILES notation for (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dodecyl-dimethylazanium?
The canonical SMILES for (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dodecyl-dimethylazanium is CCCCCCCCCCCC[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-dodecyl-dimethylazanium?
The InChIKey is UDRZYXLUUFHQCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H41NO5/c1-5-6-7-8-9-10-11-12-13-14-15-31(2,3)20-21-16-23-27(25(32)17-21)30(35)28-24(29(23)34)18-22(36-4)19-26(28)33/h16-19H,5-15,20H2,1-4H3,(H-,32,33,35)/p+1.
What are the key properties of (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dodecyl-dimethylazanium?
(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dodecyl-dimethylazanium has a molecular weight of 496.67 g/mol, XLogP of 6.38, 14 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-dodecyl-dimethylazanium is sourced from PubChem (CID 71461748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).