10-butyl-7,8-dimethyl-3-[3-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)propyl]benzo[g]pteridine-2,4-dione

C29H32N6O2+2 — CID 140726719

IUPAC10-butyl-7,8-dimethyl-3-[3-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)propyl]benzo[g]pteridine-2,4-dione
SMILESCCCCn1c2nc(=O)n(CCC[n+]3ccc(-c4cc[nH+]cc4)cc3)c(=O)c-2nc2cc(C)c(C)cc21
InChIInChI=1S/C29H31N6O2/c1-4-5-14-34-25-19-21(3)20(2)18-24(25)31-26-27(34)32-29(37)35(28(26)36)15-6-13-33-16-9-23(10-17-33)22-7-11-30-12-8-22/h7-12,16-19H,4-6,13-15H2,1-3H3/q+1/p+1
InChIKeyFYRQXBJHHKNAOE-UHFFFAOYSA-O
MW496.62 g/mol
LogP3.33
Rot. Bonds8

About 10-butyl-7,8-dimethyl-3-[3-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)propyl]benzo[g]pteridine-2,4-dione

10-butyl-7,8-dimethyl-3-[3-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)propyl]benzo[g]pteridine-2,4-dione (PubChem CID 140726719) has the molecular formula C29H32N6O2+2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 10-butyl-7,8-dimethyl-3-[3-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)propyl]benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name10-butyl-7,8-dimethyl-3-[3-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)propyl]benzo[g]pteridine-2,4-dione
PubChem CID140726719
Molecular FormulaC29H32N6O2+2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name10-butyl-7,8-dimethyl-3-[3-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)propyl]benzo[g]pteridine-2,4-dione
SMILESCCCCn1c2nc(=O)n(CCC[n+]3ccc(-c4cc[nH+]cc4)cc3)c(=O)c-2nc2cc(C)c(C)cc21
InChIInChI=1S/C29H31N6O2/c1-4-5-14-34-25-19-21(3)20(2)18-24(25)31-26-27(34)32-29(37)35(28(26)36)15-6-13-33-16-9-23(10-17-33)22-7-11-30-12-8-22/h7-12,16-19H,4-6,13-15H2,1-3H3/q+1/p+1
InChIKeyFYRQXBJHHKNAOE-UHFFFAOYSA-O
XLogP3.33
TPSA87.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

10-butyl-7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]benzo[g]pteridine-2,4-dione diiodide
CID 157107350
10-(2-aminoethyl)-7,8-dimethyl-3-propylbenzo[g]pteridine-2,4-dione
CID 90306732
[2,3,4-triacetyloxy-5-[7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate diiodide
CID 71714610
3,10-dihexylbenzo[g]pteridine-2,4-dione
CID 11783901
tritert-butyl 10-[2-(10-butyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-3-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 11331839
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione
CID 139248212
3-(2-aminoethyl)-7,8-dimethyl-10-[2-(3-methyloxiran-2-yl)ethyl]benzo[g]pteridine-2,4-dione
CID 145375712
10-hexyl-3-methylbenzo[g]pteridine-2,4-dione
CID 14430190
2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl 2-[(1R,2R,7R,8R)-12-[2-[2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethoxy]-2-oxoethyl]-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]acetate
CID 10677291
1-heptyl-5,6-dimethylbenzimidazol-2-amine
CID 82359044
[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl] pentanoate
CID 141209014
10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione
CID 91207684

Frequently Asked Questions

What is the IUPAC name of 10-butyl-7,8-dimethyl-3-[3-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)propyl]benzo[g]pteridine-2,4-dione?
The IUPAC name of 10-butyl-7,8-dimethyl-3-[3-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)propyl]benzo[g]pteridine-2,4-dione (CID 140726719) is 10-butyl-7,8-dimethyl-3-[3-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)propyl]benzo[g]pteridine-2,4-dione.
What is the SMILES notation for 10-butyl-7,8-dimethyl-3-[3-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)propyl]benzo[g]pteridine-2,4-dione?
The canonical SMILES for 10-butyl-7,8-dimethyl-3-[3-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)propyl]benzo[g]pteridine-2,4-dione is CCCCn1c2nc(=O)n(CCC[n+]3ccc(-c4cc[nH+]cc4)cc3)c(=O)c-2nc2cc(C)c(C)cc21.
What is the InChIKey of 10-butyl-7,8-dimethyl-3-[3-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)propyl]benzo[g]pteridine-2,4-dione?
The InChIKey is FYRQXBJHHKNAOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H31N6O2/c1-4-5-14-34-25-19-21(3)20(2)18-24(25)31-26-27(34)32-29(37)35(28(26)36)15-6-13-33-16-9-23(10-17-33)22-7-11-30-12-8-22/h7-12,16-19H,4-6,13-15H2,1-3H3/q+1/p+1.
What are the key properties of 10-butyl-7,8-dimethyl-3-[3-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)propyl]benzo[g]pteridine-2,4-dione?
10-butyl-7,8-dimethyl-3-[3-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)propyl]benzo[g]pteridine-2,4-dione has a molecular weight of 496.62 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butyl-7,8-dimethyl-3-[3-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)propyl]benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 140726719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).