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

C31H26BrNO7 — CID 175336361

IUPAC3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate bromide
SMILESCOc1ccc(C[n+]2ccc(CCCOC(=O)c3cc(O)c4c(c3)C(=O)c3cccc(O)c3C4=O)cc2)cc1.[Br-]
InChIInChI=1S/C31H25NO7.BrH/c1-38-22-9-7-20(8-10-22)18-32-13-11-19(12-14-32)4-3-15-39-31(37)21-16-24-28(26(34)17-21)30(36)27-23(29(24)35)5-2-6-25(27)33;/h2,5-14,16-17H,3-4,15,18H2,1H3,(H-,33,34,36);1H
InChIKeyVZIXVHRPYLKHAP-UHFFFAOYSA-N
MW604.45 g/mol
LogP1.01
Rot. Bonds8

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

3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate bromide (PubChem CID 175336361) has the molecular formula C31H26BrNO7 and a molecular weight of 604.45 g/mol. Its IUPAC name is 3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate bromide.

Molecular Properties

Compound Name3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate bromide
PubChem CID175336361
Molecular FormulaC31H26BrNO7
Molecular Weight604.45 g/mol
Exact Mass603.09
IUPAC Name3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate bromide
SMILESCOc1ccc(C[n+]2ccc(CCCOC(=O)c3cc(O)c4c(c3)C(=O)c3cccc(O)c3C4=O)cc2)cc1.[Br-]
InChIInChI=1S/C31H25NO7.BrH/c1-38-22-9-7-20(8-10-22)18-32-13-11-19(12-14-32)4-3-15-39-31(37)21-16-24-28(26(34)17-21)30(36)27-23(29(24)35)5-2-6-25(27)33;/h2,5-14,16-17H,3-4,15,18H2,1H3,(H-,33,34,36);1H
InChIKeyVZIXVHRPYLKHAP-UHFFFAOYSA-N
XLogP1.01
TPSA114.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.45
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate bromide?
The IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate bromide (CID 175336361) is 3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate bromide.
What is the SMILES notation for 3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate bromide?
The canonical SMILES for 3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate bromide is COc1ccc(C[n+]2ccc(CCCOC(=O)c3cc(O)c4c(c3)C(=O)c3cccc(O)c3C4=O)cc2)cc1.[Br-].
What is the InChIKey of 3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate bromide?
The InChIKey is VZIXVHRPYLKHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO7.BrH/c1-38-22-9-7-20(8-10-22)18-32-13-11-19(12-14-32)4-3-15-39-31(37)21-16-24-28(26(34)17-21)30(36)27-23(29(24)35)5-2-6-25(27)33;/h2,5-14,16-17H,3-4,15,18H2,1H3,(H-,33,34,36);1H.
What are the key properties of 3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate bromide?
3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate bromide has a molecular weight of 604.45 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate bromide is sourced from PubChem (CID 175336361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).