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

C30H34I2N6O2 — CID 157107350

IUPAC10-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
SMILESCCCCn1c2nc(=O)n(CCC[n+]3ccc(-c4cc[n+](C)cc4)cc3)c(=O)c-2nc2cc(C)c(C)cc21.[I-].[I-]
InChIInChI=1S/C30H34N6O2.2HI/c1-5-6-13-35-26-20-22(3)21(2)19-25(26)31-27-28(35)32-30(38)36(29(27)37)14-7-12-34-17-10-24(11-18-34)23-8-15-33(4)16-9-23;;/h8-11,15-20H,5-7,12-14H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyULHHPHFLILOJJY-UHFFFAOYSA-L
MW764.45 g/mol
LogP-2.65
Rot. Bonds8

About 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

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 (PubChem CID 157107350) has the molecular formula C30H34I2N6O2 and a molecular weight of 764.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID157107350
Molecular FormulaC30H34I2N6O2
Molecular Weight764.45 g/mol
Exact Mass764.08
IUPAC Name10-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
SMILESCCCCn1c2nc(=O)n(CCC[n+]3ccc(-c4cc[n+](C)cc4)cc3)c(=O)c-2nc2cc(C)c(C)cc21.[I-].[I-]
InChIInChI=1S/C30H34N6O2.2HI/c1-5-6-13-35-26-20-22(3)21(2)19-25(26)31-27-28(35)32-30(38)36(29(27)37)14-7-12-34-17-10-24(11-18-34)23-8-15-33(4)16-9-23;;/h8-11,15-20H,5-7,12-14H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyULHHPHFLILOJJY-UHFFFAOYSA-L
XLogP-2.65
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.45
LogP ≤ 5-2.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[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
10-(2-aminoethyl)-7,8-dimethyl-3-propylbenzo[g]pteridine-2,4-dione
CID 90306732
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
3,10-dihexylbenzo[g]pteridine-2,4-dione
CID 11783901
3-(2-aminoethyl)-7,8-dimethyl-10-[2-(3-methyloxiran-2-yl)ethyl]benzo[g]pteridine-2,4-dione
CID 145375712
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione
CID 139248212
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-methyl-4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 3495746
[3-[8-chloro-10-[3-(dimethylamino)propyl]-2,4-dioxobenzo[g]pteridin-3-yl]propyl-methylamino]azanium
CID 145477014
10-hexyl-3-methylbenzo[g]pteridine-2,4-dione
CID 14430190
1-heptyl-5,6-dimethylbenzimidazol-2-amine
CID 82359044

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCn1c2nc(=O)n(CCC[n+]3ccc(-c4cc[n+](C)cc4)cc3)c(=O)c-2nc2cc(C)c(C)cc21.[I-].[I-].
What is the InChIKey of 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?
The InChIKey is ULHHPHFLILOJJY-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H34N6O2.2HI/c1-5-6-13-35-26-20-22(3)21(2)19-25(26)31-27-28(35)32-30(38)36(29(27)37)14-7-12-34-17-10-24(11-18-34)23-8-15-33(4)16-9-23;;/h8-11,15-20H,5-7,12-14H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 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?
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 has a molecular weight of 764.45 g/mol, XLogP of -2.65, 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-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]benzo[g]pteridine-2,4-dione diiodide is sourced from PubChem (CID 157107350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).