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

C34H33N2O5+ — CID 175545151

IUPAC1-[3-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]propyl]-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide
SMILESCC(C)(C)c1ccc(C[n+]2ccc(CCCc3c(C(N)=O)cc(O)c4c3C(=O)c3cccc(O)c3C4=O)cc2)cc1
InChIInChI=1S/C34H32N2O5/c1-34(2,3)22-12-10-21(11-13-22)19-36-16-14-20(15-17-36)6-4-7-23-25(33(35)41)18-27(38)30-29(23)31(39)24-8-5-9-26(37)28(24)32(30)40/h5,8-18H,4,6-7,19H2,1-3H3,(H3-,35,37,38,40,41)/p+1
InChIKeyUUFKJXLOSJRAER-UHFFFAOYSA-O
MW549.65 g/mol
LogP4.78
Rot. Bonds7

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

1-[3-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]propyl]-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide (PubChem CID 175545151) has the molecular formula C34H33N2O5+ and a molecular weight of 549.65 g/mol. Its IUPAC name is 1-[3-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]propyl]-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound Name1-[3-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]propyl]-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide
PubChem CID175545151
Molecular FormulaC34H33N2O5+
Molecular Weight549.65 g/mol
Exact Mass549.24
IUPAC Name1-[3-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]propyl]-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide
SMILESCC(C)(C)c1ccc(C[n+]2ccc(CCCc3c(C(N)=O)cc(O)c4c3C(=O)c3cccc(O)c3C4=O)cc2)cc1
InChIInChI=1S/C34H32N2O5/c1-34(2,3)22-12-10-21(11-13-22)19-36-16-14-20(15-17-36)6-4-7-23-25(33(35)41)18-27(38)30-29(23)31(39)24-8-5-9-26(37)28(24)32(30)40/h5,8-18H,4,6-7,19H2,1-3H3,(H3-,35,37,38,40,41)/p+1
InChIKeyUUFKJXLOSJRAER-UHFFFAOYSA-O
XLogP4.78
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

AChE Inhibitor C3
CID 71525091
(E)-1-(1-hydroxynaphthalen-2-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 132544693
1,8-dihydroxy-10-(pyridin-4-ylmethyl)-10H-anthracen-9-one
CID 10381114
N-[[(1R,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]pyridine-4-carboxamide
CID 145993105
2,4,5-Trihydroxy-7-methyl-1,3-dipyridin-3-ylanthracene-9,10-dione
CID 137647506
7-Methyljuglone & Isoniazid
CID 16729179
(E)-1-(3-hydroxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 122189985
(E)-1-(3-hydroxynaphthalen-2-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 122189986
1,3,8-Trihydroxy-6-methyl-2-pyridin-4-ylanthracene-9,10-dione
CID 137639089
1,3,8-Trihydroxy-6-methyl-2-pyridin-3-ylanthracene-9,10-dione
CID 137653432
3-(3-Hydroxy-2,6-dimethylphenyl)-5-pyridin-4-ylbenzamide
CID 177642217
3-[1-[(4-Methoxyphenyl)methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate bromide
CID 175336361

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]propyl]-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of 1-[3-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]propyl]-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide (CID 175545151) is 1-[3-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]propyl]-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for 1-[3-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]propyl]-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for 1-[3-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]propyl]-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide is CC(C)(C)c1ccc(C[n+]2ccc(CCCc3c(C(N)=O)cc(O)c4c3C(=O)c3cccc(O)c3C4=O)cc2)cc1.
What is the InChIKey of 1-[3-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]propyl]-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is UUFKJXLOSJRAER-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H32N2O5/c1-34(2,3)22-12-10-21(11-13-22)19-36-16-14-20(15-17-36)6-4-7-23-25(33(35)41)18-27(38)30-29(23)31(39)24-8-5-9-26(37)28(24)32(30)40/h5,8-18H,4,6-7,19H2,1-3H3,(H3-,35,37,38,40,41)/p+1.
What are the key properties of 1-[3-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]propyl]-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide?
1-[3-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]propyl]-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 549.65 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]propyl]-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 175545151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).