7,8-dimethyl-10-(3-phenylpropyl)-1H-benzo[g]pteridin-10-ium-2,4-dione

C21H21N4O2+ — CID 134812686

IUPAC7,8-dimethyl-10-(3-phenylpropyl)-1H-benzo[g]pteridin-10-ium-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](CCCc3ccccc3)c2cc1C
InChIInChI=1S/C21H20N4O2/c1-13-11-16-17(12-14(13)2)25(10-6-9-15-7-4-3-5-8-15)19-18(22-16)20(26)24-21(27)23-19/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,24,26,27)/p+1
InChIKeyLVUMBLZQGDFTPC-UHFFFAOYSA-O
MW361.43 g/mol
LogP2.30
Rot. Bonds4

About 7,8-dimethyl-10-(3-phenylpropyl)-1H-benzo[g]pteridin-10-ium-2,4-dione

7,8-dimethyl-10-(3-phenylpropyl)-1H-benzo[g]pteridin-10-ium-2,4-dione (PubChem CID 134812686) has the molecular formula C21H21N4O2+ and a molecular weight of 361.43 g/mol. Its IUPAC name is 7,8-dimethyl-10-(3-phenylpropyl)-1H-benzo[g]pteridin-10-ium-2,4-dione.

Molecular Properties

Compound Name7,8-dimethyl-10-(3-phenylpropyl)-1H-benzo[g]pteridin-10-ium-2,4-dione
PubChem CID134812686
Molecular FormulaC21H21N4O2+
Molecular Weight361.43 g/mol
Exact Mass361.17
IUPAC Name7,8-dimethyl-10-(3-phenylpropyl)-1H-benzo[g]pteridin-10-ium-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](CCCc3ccccc3)c2cc1C
InChIInChI=1S/C21H20N4O2/c1-13-11-16-17(12-14(13)2)25(10-6-9-15-7-4-3-5-8-15)19-18(22-16)20(26)24-21(27)23-19/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,24,26,27)/p+1
InChIKeyLVUMBLZQGDFTPC-UHFFFAOYSA-O
XLogP2.30
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 7,8-dimethyl-10-(3-phenylpropyl)-1H-benzo[g]pteridin-10-ium-2,4-dione?
The IUPAC name of 7,8-dimethyl-10-(3-phenylpropyl)-1H-benzo[g]pteridin-10-ium-2,4-dione (CID 134812686) is 7,8-dimethyl-10-(3-phenylpropyl)-1H-benzo[g]pteridin-10-ium-2,4-dione.
What is the SMILES notation for 7,8-dimethyl-10-(3-phenylpropyl)-1H-benzo[g]pteridin-10-ium-2,4-dione?
The canonical SMILES for 7,8-dimethyl-10-(3-phenylpropyl)-1H-benzo[g]pteridin-10-ium-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)[nH]c3[n+](CCCc3ccccc3)c2cc1C.
What is the InChIKey of 7,8-dimethyl-10-(3-phenylpropyl)-1H-benzo[g]pteridin-10-ium-2,4-dione?
The InChIKey is LVUMBLZQGDFTPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N4O2/c1-13-11-16-17(12-14(13)2)25(10-6-9-15-7-4-3-5-8-15)19-18(22-16)20(26)24-21(27)23-19/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,24,26,27)/p+1.
What are the key properties of 7,8-dimethyl-10-(3-phenylpropyl)-1H-benzo[g]pteridin-10-ium-2,4-dione?
7,8-dimethyl-10-(3-phenylpropyl)-1H-benzo[g]pteridin-10-ium-2,4-dione has a molecular weight of 361.43 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-10-(3-phenylpropyl)-1H-benzo[g]pteridin-10-ium-2,4-dione is sourced from PubChem (CID 134812686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).