[1,7-dimethyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridin-10-ium-8-yl]methyl acetate

C24H25N4O4+ — CID 123939965

IUPAC[1,7-dimethyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridin-10-ium-8-yl]methyl acetate
SMILESCC(=O)OCc1cc2c(cc1C)nc1c(=O)[nH]c(=O)n(C)c1[n+]2CCCc1ccccc1
InChIInChI=1S/C24H24N4O4/c1-15-12-19-20(13-18(15)14-32-16(2)29)28(11-7-10-17-8-5-4-6-9-17)23-21(25-19)22(30)26-24(31)27(23)3/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3/p+1
InChIKeyNBGJYSCXHMUDQZ-UHFFFAOYSA-O
MW433.49 g/mol
LogP2.07
Rot. Bonds6

About [1,7-dimethyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridin-10-ium-8-yl]methyl acetate

[1,7-dimethyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridin-10-ium-8-yl]methyl acetate (PubChem CID 123939965) has the molecular formula C24H25N4O4+ and a molecular weight of 433.49 g/mol. Its IUPAC name is [1,7-dimethyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridin-10-ium-8-yl]methyl acetate.

Molecular Properties

Compound Name[1,7-dimethyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridin-10-ium-8-yl]methyl acetate
PubChem CID123939965
Molecular FormulaC24H25N4O4+
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name[1,7-dimethyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridin-10-ium-8-yl]methyl acetate
SMILESCC(=O)OCc1cc2c(cc1C)nc1c(=O)[nH]c(=O)n(C)c1[n+]2CCCc1ccccc1
InChIInChI=1S/C24H24N4O4/c1-15-12-19-20(13-18(15)14-32-16(2)29)28(11-7-10-17-8-5-4-6-9-17)23-21(25-19)22(30)26-24(31)27(23)3/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3/p+1
InChIKeyNBGJYSCXHMUDQZ-UHFFFAOYSA-O
XLogP2.07
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.07
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [1,7-dimethyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridin-10-ium-8-yl]methyl acetate?
The IUPAC name of [1,7-dimethyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridin-10-ium-8-yl]methyl acetate (CID 123939965) is [1,7-dimethyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridin-10-ium-8-yl]methyl acetate.
What is the SMILES notation for [1,7-dimethyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridin-10-ium-8-yl]methyl acetate?
The canonical SMILES for [1,7-dimethyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridin-10-ium-8-yl]methyl acetate is CC(=O)OCc1cc2c(cc1C)nc1c(=O)[nH]c(=O)n(C)c1[n+]2CCCc1ccccc1.
What is the InChIKey of [1,7-dimethyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridin-10-ium-8-yl]methyl acetate?
The InChIKey is NBGJYSCXHMUDQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24N4O4/c1-15-12-19-20(13-18(15)14-32-16(2)29)28(11-7-10-17-8-5-4-6-9-17)23-21(25-19)22(30)26-24(31)27(23)3/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3/p+1.
What are the key properties of [1,7-dimethyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridin-10-ium-8-yl]methyl acetate?
[1,7-dimethyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridin-10-ium-8-yl]methyl acetate has a molecular weight of 433.49 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,7-dimethyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridin-10-ium-8-yl]methyl acetate is sourced from PubChem (CID 123939965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).