decyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium

C29H40NO5+ — CID 71504093

IUPACdecyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium
SMILESCCCCCCCCCC[N+](C)(C)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O
InChIInChI=1S/C29H39NO5/c1-6-7-8-9-10-11-12-13-14-30(2,3)19-20-15-22-27(25(16-20)35-5)29(33)26-23(28(22)32)17-21(34-4)18-24(26)31/h15-18H,6-14,19H2,1-5H3/p+1
InChIKeyUCUJVWOPYFEABH-UHFFFAOYSA-O
MW482.64 g/mol
LogP5.90
Rot. Bonds13

About decyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium

decyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium (PubChem CID 71504093) has the molecular formula C29H40NO5+ and a molecular weight of 482.64 g/mol. Its IUPAC name is decyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium.

Molecular Properties

Compound Namedecyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium
PubChem CID71504093
Molecular FormulaC29H40NO5+
Molecular Weight482.64 g/mol
Exact Mass482.29
IUPAC Namedecyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium
SMILESCCCCCCCCCC[N+](C)(C)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O
InChIInChI=1S/C29H39NO5/c1-6-7-8-9-10-11-12-13-14-30(2,3)19-20-15-22-27(25(16-20)35-5)29(33)26-23(28(22)32)17-21(34-4)18-24(26)31/h15-18H,6-14,19H2,1-5H3/p+1
InChIKeyUCUJVWOPYFEABH-UHFFFAOYSA-O
XLogP5.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 55.90
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

(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dodecyl-dimethylazanium
CID 71461748
(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-dimethyl-octadecylazanium
CID 71460048
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-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 14563125
6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione
CID 14563117
(3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium
CID 90678944
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 174622145

Frequently Asked Questions

What is the IUPAC name of decyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium?
The IUPAC name of decyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium (CID 71504093) is decyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium.
What is the SMILES notation for decyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium?
The canonical SMILES for decyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium is CCCCCCCCCC[N+](C)(C)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O.
What is the InChIKey of decyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium?
The InChIKey is UCUJVWOPYFEABH-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H39NO5/c1-6-7-8-9-10-11-12-13-14-30(2,3)19-20-15-22-27(25(16-20)35-5)29(33)26-23(28(22)32)17-21(34-4)18-24(26)31/h15-18H,6-14,19H2,1-5H3/p+1.
What are the key properties of decyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium?
decyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium has a molecular weight of 482.64 g/mol, XLogP of 5.90, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium is sourced from PubChem (CID 71504093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).