2,2-bis(2-aminoethyl)-1,3-bis[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenyl]propane-1,3-dione dichloride

C47H46Cl2N8O2 — CID 140538194

About 2,2-bis(2-aminoethyl)-1,3-bis[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenyl]propane-1,3-dione dichloride

2,2-bis(2-aminoethyl)-1,3-bis[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenyl]propane-1,3-dione dichloride (PubChem CID 140538194) has the molecular formula C47H46Cl2N8O2 and a molecular weight of 825.85 g/mol. Its IUPAC name is 2,2-bis(2-aminoethyl)-1,3-bis[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenyl]propane-1,3-dione dichloride.

Molecular Properties

• Compound Name: 2,2-bis(2-aminoethyl)-1,3-bis[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenyl]propane-1,3-dione dichloride
• PubChem CID: 140538194
• Molecular Formula: C47H46Cl2N8O2
• Molecular Weight: 825.85 g/mol
• Exact Mass: 824.31
• IUPAC Name: 2,2-bis(2-aminoethyl)-1,3-bis[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenyl]propane-1,3-dione dichloride
• SMILES: C[n+]1c(-c2cccc(C(=O)C(CCN)(CCN)C(=O)c3cccc(-c4c5cc(N)ccc5c5ccc(N)cc5[n+]4C)c3)c2)c2cc(N)ccc2c2ccc(N)cc21.[Cl-].[Cl-]
• InChI: InChI=1S/C47H44N8O2.2ClH/c1-54-41-25-33(52)11-15-37(41)35-13-9-31(50)23-39(35)43(54)27-5-3-7-29(21-27)45(56)47(17-19-48,18-20-49)46(57)30-8-4-6-28(22-30)44-40-24-32(51)10-14-36(40)38-16-12-34(53)26-42(38)55(44)2;;/h3-16,21-26,52-53H,17-20,48-51H2,1-2H3;2*1H
• InChIKey: WUHLUCBTXYJXTE-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 198.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.85
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-aminoethyl)-1,3-bis[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenyl]propane-1,3-dione dichloride?

The IUPAC name of 2,2-bis(2-aminoethyl)-1,3-bis[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenyl]propane-1,3-dione dichloride (CID 140538194) is 2,2-bis(2-aminoethyl)-1,3-bis[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenyl]propane-1,3-dione dichloride.

What is the SMILES notation for 2,2-bis(2-aminoethyl)-1,3-bis[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenyl]propane-1,3-dione dichloride?

The canonical SMILES for 2,2-bis(2-aminoethyl)-1,3-bis[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenyl]propane-1,3-dione dichloride is C[n+]1c(-c2cccc(C(=O)C(CCN)(CCN)C(=O)c3cccc(-c4c5cc(N)ccc5c5ccc(N)cc5[n+]4C)c3)c2)c2cc(N)ccc2c2ccc(N)cc21.[Cl-].[Cl-].

What is the InChIKey of 2,2-bis(2-aminoethyl)-1,3-bis[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenyl]propane-1,3-dione dichloride?

The InChIKey is WUHLUCBTXYJXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N8O2.2ClH/c1-54-41-25-33(52)11-15-37(41)35-13-9-31(50)23-39(35)43(54)27-5-3-7-29(21-27)45(56)47(17-19-48,18-20-49)46(57)30-8-4-6-28(22-30)44-40-24-32(51)10-14-36(40)38-16-12-34(53)26-42(38)55(44)2;;/h3-16,21-26,52-53H,17-20,48-51H2,1-2H3;2*1H.

What are the key properties of 2,2-bis(2-aminoethyl)-1,3-bis[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenyl]propane-1,3-dione dichloride?

2,2-bis(2-aminoethyl)-1,3-bis[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenyl]propane-1,3-dione dichloride has a molecular weight of 825.85 g/mol, XLogP of 0.37, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(2-aminoethyl)-1,3-bis[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenyl]propane-1,3-dione dichloride is sourced from PubChem (CID 140538194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).