didecyl-[(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide

C37H56BrNO5 — CID 71460043

IUPACdidecyl-[(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide
SMILESCCCCCCCCCC[N+](C)(CCCCCCCCCC)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O.[Br-]
InChIInChI=1S/C37H55NO5.BrH/c1-5-7-9-11-13-15-17-19-21-38(3,22-20-18-16-14-12-10-8-6-2)27-28-23-30-34(32(39)24-28)37(42)35-31(36(30)41)25-29(43-4)26-33(35)40;/h23-26H,5-22,27H2,1-4H3,(H-,39,40,42);1H
InChIKeyCZLLPQKHSFNWGN-UHFFFAOYSA-N
MW674.76 g/mol
LogP6.11
Rot. Bonds21

About didecyl-[(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide

didecyl-[(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide (PubChem CID 71460043) has the molecular formula C37H56BrNO5 and a molecular weight of 674.76 g/mol. Its IUPAC name is didecyl-[(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide.

Molecular Properties

Compound Namedidecyl-[(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide
PubChem CID71460043
Molecular FormulaC37H56BrNO5
Molecular Weight674.76 g/mol
Exact Mass673.33
IUPAC Namedidecyl-[(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide
SMILESCCCCCCCCCC[N+](C)(CCCCCCCCCC)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O.[Br-]
InChIInChI=1S/C37H55NO5.BrH/c1-5-7-9-11-13-15-17-19-21-38(3,22-20-18-16-14-12-10-8-6-2)27-28-23-30-34(32(39)24-28)37(42)35-31(36(30)41)25-29(43-4)26-33(35)40;/h23-26H,5-22,27H2,1-4H3,(H-,39,40,42);1H
InChIKeyCZLLPQKHSFNWGN-UHFFFAOYSA-N
XLogP6.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.76
LogP ≤ 56.11
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 didecyl-[(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide?
The IUPAC name of didecyl-[(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide (CID 71460043) is didecyl-[(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide.
What is the SMILES notation for didecyl-[(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide?
The canonical SMILES for didecyl-[(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide is CCCCCCCCCC[N+](C)(CCCCCCCCCC)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O.[Br-].
What is the InChIKey of didecyl-[(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide?
The InChIKey is CZLLPQKHSFNWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55NO5.BrH/c1-5-7-9-11-13-15-17-19-21-38(3,22-20-18-16-14-12-10-8-6-2)27-28-23-30-34(32(39)24-28)37(42)35-31(36(30)41)25-29(43-4)26-33(35)40;/h23-26H,5-22,27H2,1-4H3,(H-,39,40,42);1H.
What are the key properties of didecyl-[(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide?
didecyl-[(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide has a molecular weight of 674.76 g/mol, XLogP of 6.11, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl-[(4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl]-methylazanium bromide is sourced from PubChem (CID 71460043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).