dihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide

C50H82BrNO5 — CID 71503915

IUPACdihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide
SMILESCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O.[Br-]
InChIInChI=1S/C50H81NO5.BrH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(3,35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-41-36-43-47(45(52)37-41)50(54)48-44(49(43)53)38-42(55-4)39-46(48)56-5;/h36-39H,6-35,40H2,1-5H3;1H
InChIKeyAPOFMMGBXAHISX-UHFFFAOYSA-N
MW857.11 g/mol
LogP11.10
Rot. Bonds34

About dihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide

dihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide (PubChem CID 71503915) has the molecular formula C50H82BrNO5 and a molecular weight of 857.11 g/mol. Its IUPAC name is dihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide.

Molecular Properties

Compound Namedihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide
PubChem CID71503915
Molecular FormulaC50H82BrNO5
Molecular Weight857.11 g/mol
Exact Mass855.54
IUPAC Namedihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide
SMILESCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O.[Br-]
InChIInChI=1S/C50H81NO5.BrH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(3,35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-41-36-43-47(45(52)37-41)50(54)48-44(49(43)53)38-42(55-4)39-46(48)56-5;/h36-39H,6-35,40H2,1-5H3;1H
InChIKeyAPOFMMGBXAHISX-UHFFFAOYSA-N
XLogP11.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.11
LogP ≤ 511.10
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

decyl-[(5-hydroxy-4,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-dimethylazanium
CID 71504093
(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
dimethyl-tetradecyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium bromide
CID 70693311
dimethyl-octyl-[(4,5,7-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]azanium
CID 70689102
(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide
CID 162675743
2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium
CID 71506468
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
3-(ethylaminomethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 14563125
3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 174622145
6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione
CID 14563117
2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione
CID 101063620

Frequently Asked Questions

What is the IUPAC name of dihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide?
The IUPAC name of dihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide (CID 71503915) is dihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide.
What is the SMILES notation for dihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide?
The canonical SMILES for dihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide is CCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O.[Br-].
What is the InChIKey of dihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide?
The InChIKey is APOFMMGBXAHISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H81NO5.BrH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(3,35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-41-36-43-47(45(52)37-41)50(54)48-44(49(43)53)38-42(55-4)39-46(48)56-5;/h36-39H,6-35,40H2,1-5H3;1H.
What are the key properties of dihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide?
dihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide has a molecular weight of 857.11 g/mol, XLogP of 11.10, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihexadecyl-[(4-hydroxy-5,7-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide is sourced from PubChem (CID 71503915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).