4-N,6-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]pyrimidine-4,6-dicarboxamide

C30H28N8O2+2 — CID 155564981

About 4-N,6-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]pyrimidine-4,6-dicarboxamide

4-N,6-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]pyrimidine-4,6-dicarboxamide (PubChem CID 155564981) has the molecular formula C30H28N8O2+2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 4-N,6-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 4-N,6-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]pyrimidine-4,6-dicarboxamide
• PubChem CID: 155564981
• Molecular Formula: C30H28N8O2+2
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.23
• IUPAC Name: 4-N,6-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]pyrimidine-4,6-dicarboxamide
• SMILES: CC[n+]1cccc2cc(/C=N/NC(=O)c3cc(C(=O)N/N=C/c4ccc5c(ccc[n+]5CC)c4)ncn3)ccc21
• InChI: InChI=1S/C30H26N8O2/c1-3-37-13-5-7-23-15-21(9-11-27(23)37)18-33-35-29(39)25-17-26(32-20-31-25)30(40)36-34-19-22-10-12-28-24(16-22)8-6-14-38(28)4-2/h5-20H,3-4H2,1-2H3/p+2/b33-18+,34-19+
• InChIKey: SJGRYHIULQOJNO-XNSDDFDOSA-P
• XLogP: 2.93
• TPSA: 116.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 4-N,6-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]pyrimidine-4,6-dicarboxamide (CID 155564981) is 4-N,6-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 4-N,6-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 4-N,6-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]pyrimidine-4,6-dicarboxamide is CC[n+]1cccc2cc(/C=N/NC(=O)c3cc(C(=O)N/N=C/c4ccc5c(ccc[n+]5CC)c4)ncn3)ccc21.

What is the InChIKey of 4-N,6-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]pyrimidine-4,6-dicarboxamide?

The InChIKey is SJGRYHIULQOJNO-XNSDDFDOSA-P. The full InChI is InChI=1S/C30H26N8O2/c1-3-37-13-5-7-23-15-21(9-11-27(23)37)18-33-35-29(39)25-17-26(32-20-31-25)30(40)36-34-19-22-10-12-28-24(16-22)8-6-14-38(28)4-2/h5-20H,3-4H2,1-2H3/p+2/b33-18+,34-19+.

What are the key properties of 4-N,6-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]pyrimidine-4,6-dicarboxamide?

4-N,6-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]pyrimidine-4,6-dicarboxamide has a molecular weight of 532.61 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,6-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 155564981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).