4,5-dihydroxy-N-[3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl]-9,10-dioxoanthracene-2-carboxamide bromide

C31H27BrN2O6 — CID 175336365

IUPAC4,5-dihydroxy-N-[3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl]-9,10-dioxoanthracene-2-carboxamide bromide
SMILESCOc1ccc(C[n+]2ccc(CCCNC(=O)c3cc(O)c4c(c3)C(=O)c3cccc(O)c3C4=O)cc2)cc1.[Br-]
InChIInChI=1S/C31H26N2O6.BrH/c1-39-22-9-7-20(8-10-22)18-33-14-11-19(12-15-33)4-3-13-32-31(38)21-16-24-28(26(35)17-21)30(37)27-23(29(24)36)5-2-6-25(27)34;/h2,5-12,14-17H,3-4,13,18H2,1H3,(H2-,32,34,35,37,38);1H
InChIKeyWWTQHGXEYAITRU-UHFFFAOYSA-N
MW603.47 g/mol
LogP0.58
Rot. Bonds8

About 4,5-dihydroxy-N-[3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl]-9,10-dioxoanthracene-2-carboxamide bromide

4,5-dihydroxy-N-[3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl]-9,10-dioxoanthracene-2-carboxamide bromide (PubChem CID 175336365) has the molecular formula C31H27BrN2O6 and a molecular weight of 603.47 g/mol. Its IUPAC name is 4,5-dihydroxy-N-[3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl]-9,10-dioxoanthracene-2-carboxamide bromide.

Molecular Properties

Compound Name4,5-dihydroxy-N-[3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl]-9,10-dioxoanthracene-2-carboxamide bromide
PubChem CID175336365
Molecular FormulaC31H27BrN2O6
Molecular Weight603.47 g/mol
Exact Mass602.11
IUPAC Name4,5-dihydroxy-N-[3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl]-9,10-dioxoanthracene-2-carboxamide bromide
SMILESCOc1ccc(C[n+]2ccc(CCCNC(=O)c3cc(O)c4c(c3)C(=O)c3cccc(O)c3C4=O)cc2)cc1.[Br-]
InChIInChI=1S/C31H26N2O6.BrH/c1-39-22-9-7-20(8-10-22)18-33-14-11-19(12-15-33)4-3-13-32-31(38)21-16-24-28(26(35)17-21)30(37)27-23(29(24)36)5-2-6-25(27)34;/h2,5-12,14-17H,3-4,13,18H2,1H3,(H2-,32,34,35,37,38);1H
InChIKeyWWTQHGXEYAITRU-UHFFFAOYSA-N
XLogP0.58
TPSA116.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.47
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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_1', 'substructure': 'N/A'}

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Related Compounds

4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide
CID 168785712
N-[3-(4-methoxyphenyl)propyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 77089921
1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109051097
N-[2-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]ethyl]-6-methoxynaphthalene-2-carboxamide bromide
CID 162645266
N-[3-[4-(methanesulfonamido)phenyl]propyl]-3-methoxybenzamide
CID 110602661
6-methoxy-N-(4-phenylbutyl)naphthalene-2-carboxamide
CID 110169894
N-[3-(4-methoxyphenyl)propyl]-2-(methylamino)pyridine-4-carboxamide
CID 74243419
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-[3-(4-methoxyphenyl)propyl]benzamide
CID 55920679
4-ethoxy-N-[3-(3-methoxyphenyl)propyl]benzamide
CID 95172520
6-(3-fluorophenyl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
CID 56742411
N-[3-(4-methoxyphenyl)propyl]-2,4,5-trimethylbenzamide
CID 84534524
6-methoxy-N-[2-[1-[(2-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide
CID 162672649

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-N-[3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl]-9,10-dioxoanthracene-2-carboxamide bromide?
The IUPAC name of 4,5-dihydroxy-N-[3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl]-9,10-dioxoanthracene-2-carboxamide bromide (CID 175336365) is 4,5-dihydroxy-N-[3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl]-9,10-dioxoanthracene-2-carboxamide bromide.
What is the SMILES notation for 4,5-dihydroxy-N-[3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl]-9,10-dioxoanthracene-2-carboxamide bromide?
The canonical SMILES for 4,5-dihydroxy-N-[3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl]-9,10-dioxoanthracene-2-carboxamide bromide is COc1ccc(C[n+]2ccc(CCCNC(=O)c3cc(O)c4c(c3)C(=O)c3cccc(O)c3C4=O)cc2)cc1.[Br-].
What is the InChIKey of 4,5-dihydroxy-N-[3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl]-9,10-dioxoanthracene-2-carboxamide bromide?
The InChIKey is WWTQHGXEYAITRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O6.BrH/c1-39-22-9-7-20(8-10-22)18-33-14-11-19(12-15-33)4-3-13-32-31(38)21-16-24-28(26(35)17-21)30(37)27-23(29(24)36)5-2-6-25(27)34;/h2,5-12,14-17H,3-4,13,18H2,1H3,(H2-,32,34,35,37,38);1H.
What are the key properties of 4,5-dihydroxy-N-[3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl]-9,10-dioxoanthracene-2-carboxamide bromide?
4,5-dihydroxy-N-[3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl]-9,10-dioxoanthracene-2-carboxamide bromide has a molecular weight of 603.47 g/mol, XLogP of 0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-N-[3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl]-9,10-dioxoanthracene-2-carboxamide bromide is sourced from PubChem (CID 175336365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).