(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide

C33H48BrNO5 — CID 71458170

IUPAC(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide
SMILESCCCCCCCC[N+](C)(CCCCCCCC)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O.[Br-]
InChIInChI=1S/C33H47NO5.BrH/c1-5-7-9-11-13-15-17-34(3,18-16-14-12-10-8-6-2)23-24-19-26-30(28(35)20-24)33(38)31-27(32(26)37)21-25(39-4)22-29(31)36;/h19-22H,5-18,23H2,1-4H3,(H-,35,36,38);1H
InChIKeyFPPYDOXFPUIVAZ-UHFFFAOYSA-N
MW618.65 g/mol
LogP4.55
Rot. Bonds17

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

(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide (PubChem CID 71458170) has the molecular formula C33H48BrNO5 and a molecular weight of 618.65 g/mol. Its IUPAC name is (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide.

Molecular Properties

Compound Name(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide
PubChem CID71458170
Molecular FormulaC33H48BrNO5
Molecular Weight618.65 g/mol
Exact Mass617.27
IUPAC Name(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide
SMILESCCCCCCCC[N+](C)(CCCCCCCC)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O.[Br-]
InChIInChI=1S/C33H47NO5.BrH/c1-5-7-9-11-13-15-17-34(3,18-16-14-12-10-8-6-2)23-24-19-26-30(28(35)20-24)33(38)31-27(32(26)37)21-25(39-4)22-29(31)36;/h19-22H,5-18,23H2,1-4H3,(H-,35,36,38);1H
InChIKeyFPPYDOXFPUIVAZ-UHFFFAOYSA-N
XLogP4.55
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.65
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide?
The IUPAC name of (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide (CID 71458170) is (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide.
What is the SMILES notation for (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide?
The canonical SMILES for (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide is CCCCCCCC[N+](C)(CCCCCCCC)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O.[Br-].
What is the InChIKey of (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide?
The InChIKey is FPPYDOXFPUIVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NO5.BrH/c1-5-7-9-11-13-15-17-34(3,18-16-14-12-10-8-6-2)23-24-19-26-30(28(35)20-24)33(38)31-27(32(26)37)21-25(39-4)22-29(31)36;/h19-22H,5-18,23H2,1-4H3,(H-,35,36,38);1H.
What are the key properties of (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide?
(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl-methyl-dioctylazanium bromide has a molecular weight of 618.65 g/mol, XLogP of 4.55, 17 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-methyl-dioctylazanium bromide is sourced from PubChem (CID 71458170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).