N,2-bis(aminomethylidene)-3,4-diethyl-N',3,4-trimethyl-1-methylimino-[1,5,2]diazaborinino[1,2-a][1,3,2]benzodiazaborol-2-ium-6-carboximidamide

C20H32BN8+ — CID 91412754

About N,2-bis(aminomethylidene)-3,4-diethyl-N',3,4-trimethyl-1-methylimino-[1,5,2]diazaborinino[1,2-a][1,3,2]benzodiazaborol-2-ium-6-carboximidamide

N,2-bis(aminomethylidene)-3,4-diethyl-N',3,4-trimethyl-1-methylimino-[1,5,2]diazaborinino[1,2-a][1,3,2]benzodiazaborol-2-ium-6-carboximidamide (PubChem CID 91412754) has the molecular formula C20H32BN8+ and a molecular weight of 395.34 g/mol. Its IUPAC name is N,2-bis(aminomethylidene)-3,4-diethyl-N',3,4-trimethyl-1-methylimino-[1,5,2]diazaborinino[1,2-a][1,3,2]benzodiazaborol-2-ium-6-carboximidamide.

Molecular Properties

• Compound Name: N,2-bis(aminomethylidene)-3,4-diethyl-N',3,4-trimethyl-1-methylimino-[1,5,2]diazaborinino[1,2-a][1,3,2]benzodiazaborol-2-ium-6-carboximidamide
• PubChem CID: 91412754
• Molecular Formula: C20H32BN8+
• Molecular Weight: 395.34 g/mol
• Exact Mass: 395.28
• IUPAC Name: N,2-bis(aminomethylidene)-3,4-diethyl-N',3,4-trimethyl-1-methylimino-[1,5,2]diazaborinino[1,2-a][1,3,2]benzodiazaborol-2-ium-6-carboximidamide
• SMILES: CCC1(C)B2N(/C(N=CN)=N/C)c3ccccc3N2/C(=N\C)[N+](=CN)C1(C)CC
• InChI: InChI=1S/C20H31BN8/c1-7-19(3)20(4,8-2)27(14-23)18(25-6)29-16-12-10-9-11-15(16)28(21(19)29)17(24-5)26-13-22/h9-14,23H,7-8H2,1-6H3,(H2,22,24,26)/p+1/b25-18-
• InChIKey: DDOCLPBZOPDKGA-BWAHOGKJSA-O
• XLogP: 2.11
• TPSA: 98.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.34
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,2-bis(aminomethylidene)-3,4-diethyl-N',3,4-trimethyl-1-methylimino-[1,5,2]diazaborinino[1,2-a][1,3,2]benzodiazaborol-2-ium-6-carboximidamide?

The IUPAC name of N,2-bis(aminomethylidene)-3,4-diethyl-N',3,4-trimethyl-1-methylimino-[1,5,2]diazaborinino[1,2-a][1,3,2]benzodiazaborol-2-ium-6-carboximidamide (CID 91412754) is N,2-bis(aminomethylidene)-3,4-diethyl-N',3,4-trimethyl-1-methylimino-[1,5,2]diazaborinino[1,2-a][1,3,2]benzodiazaborol-2-ium-6-carboximidamide.

What is the SMILES notation for N,2-bis(aminomethylidene)-3,4-diethyl-N',3,4-trimethyl-1-methylimino-[1,5,2]diazaborinino[1,2-a][1,3,2]benzodiazaborol-2-ium-6-carboximidamide?

The canonical SMILES for N,2-bis(aminomethylidene)-3,4-diethyl-N',3,4-trimethyl-1-methylimino-[1,5,2]diazaborinino[1,2-a][1,3,2]benzodiazaborol-2-ium-6-carboximidamide is CCC1(C)B2N(/C(N=CN)=N/C)c3ccccc3N2/C(=N\C)[N+](=CN)C1(C)CC.

What is the InChIKey of N,2-bis(aminomethylidene)-3,4-diethyl-N',3,4-trimethyl-1-methylimino-[1,5,2]diazaborinino[1,2-a][1,3,2]benzodiazaborol-2-ium-6-carboximidamide?

The InChIKey is DDOCLPBZOPDKGA-BWAHOGKJSA-O. The full InChI is InChI=1S/C20H31BN8/c1-7-19(3)20(4,8-2)27(14-23)18(25-6)29-16-12-10-9-11-15(16)28(21(19)29)17(24-5)26-13-22/h9-14,23H,7-8H2,1-6H3,(H2,22,24,26)/p+1/b25-18-.

What are the key properties of N,2-bis(aminomethylidene)-3,4-diethyl-N',3,4-trimethyl-1-methylimino-[1,5,2]diazaborinino[1,2-a][1,3,2]benzodiazaborol-2-ium-6-carboximidamide?

N,2-bis(aminomethylidene)-3,4-diethyl-N',3,4-trimethyl-1-methylimino-[1,5,2]diazaborinino[1,2-a][1,3,2]benzodiazaborol-2-ium-6-carboximidamide has a molecular weight of 395.34 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,2-bis(aminomethylidene)-3,4-diethyl-N',3,4-trimethyl-1-methylimino-[1,5,2]diazaborinino[1,2-a][1,3,2]benzodiazaborol-2-ium-6-carboximidamide is sourced from PubChem (CID 91412754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).