3-[[amino-[[N'-[[[amino-[[N'-[3-[dimethyl-[(E)-pent-2-enyl]azaniumyl]propyl]carbamimidoyl]amino]methylidene]amino]methyl]carbamimidoyl]amino]methylidene]amino]propyl-[(E)-4-[dimethyl-[(trimethylazaniumyl)methyl]azaniumyl]but-2-enyl]-dimethylazanium

C30H68N14+4 — CID 90984627

About 3-[[amino-[[N'-[[[amino-[[N'-[3-[dimethyl-[(E)-pent-2-enyl]azaniumyl]propyl]carbamimidoyl]amino]methylidene]amino]methyl]carbamimidoyl]amino]methylidene]amino]propyl-[(E)-4-[dimethyl-[(trimethylazaniumyl)methyl]azaniumyl]but-2-enyl]-dimethylazanium

3-[[amino-[[N'-[[[amino-[[N'-[3-[dimethyl-[(E)-pent-2-enyl]azaniumyl]propyl]carbamimidoyl]amino]methylidene]amino]methyl]carbamimidoyl]amino]methylidene]amino]propyl-[(E)-4-[dimethyl-[(trimethylazaniumyl)methyl]azaniumyl]but-2-enyl]-dimethylazanium (PubChem CID 90984627) has the molecular formula C30H68N14+4 and a molecular weight of 624.97 g/mol. Its IUPAC name is 3-[[amino-[[N'-[[[amino-[[N'-[3-[dimethyl-[(E)-pent-2-enyl]azaniumyl]propyl]carbamimidoyl]amino]methylidene]amino]methyl]carbamimidoyl]amino]methylidene]amino]propyl-[(E)-4-[dimethyl-[(trimethylazaniumyl)methyl]azaniumyl]but-2-enyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3-[[amino-[[N'-[[[amino-[[N'-[3-[dimethyl-[(E)-pent-2-enyl]azaniumyl]propyl]carbamimidoyl]amino]methylidene]amino]methyl]carbamimidoyl]amino]methylidene]amino]propyl-[(E)-4-[dimethyl-[(trimethylazaniumyl)methyl]azaniumyl]but-2-enyl]-dimethylazanium
• PubChem CID: 90984627
• Molecular Formula: C30H68N14+4
• Molecular Weight: 624.97 g/mol
• Exact Mass: 624.57
• IUPAC Name: 3-[[amino-[[N'-[[[amino-[[N'-[3-[dimethyl-[(E)-pent-2-enyl]azaniumyl]propyl]carbamimidoyl]amino]methylidene]amino]methyl]carbamimidoyl]amino]methylidene]amino]propyl-[(E)-4-[dimethyl-[(trimethylazaniumyl)methyl]azaniumyl]but-2-enyl]-dimethylazanium
• SMILES: CC/C=C/C[N+](C)(C)CCC/N=C(\N)NC(N)=NCN=C(N)N/C(N)=N/CCC[N+](C)(C)C/C=C/C[N+](C)(C)C[N+](C)(C)C
• InChI: InChI=1S/C30H68N14/c1-11-12-13-20-42(5,6)23-16-18-35-27(31)39-29(33)37-25-38-30(34)40-28(32)36-19-17-24-43(7,8)21-14-15-22-44(9,10)26-41(2,3)4/h12-15H,11,16-26H2,1-10H3,(H5,31,33,35,37,39)(H5,32,34,36,38,40)/q+4/b13-12+,15-14+
• InChIKey: FVHRDBISGQMIHH-SQIWNDBBSA-N
• XLogP: -0.42
• TPSA: 177.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.97
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[[N'-[[[amino-[[N'-[3-[dimethyl-[(E)-pent-2-enyl]azaniumyl]propyl]carbamimidoyl]amino]methylidene]amino]methyl]carbamimidoyl]amino]methylidene]amino]propyl-[(E)-4-[dimethyl-[(trimethylazaniumyl)methyl]azaniumyl]but-2-enyl]-dimethylazanium?

The IUPAC name of 3-[[amino-[[N'-[[[amino-[[N'-[3-[dimethyl-[(E)-pent-2-enyl]azaniumyl]propyl]carbamimidoyl]amino]methylidene]amino]methyl]carbamimidoyl]amino]methylidene]amino]propyl-[(E)-4-[dimethyl-[(trimethylazaniumyl)methyl]azaniumyl]but-2-enyl]-dimethylazanium (CID 90984627) is 3-[[amino-[[N'-[[[amino-[[N'-[3-[dimethyl-[(E)-pent-2-enyl]azaniumyl]propyl]carbamimidoyl]amino]methylidene]amino]methyl]carbamimidoyl]amino]methylidene]amino]propyl-[(E)-4-[dimethyl-[(trimethylazaniumyl)methyl]azaniumyl]but-2-enyl]-dimethylazanium.

What is the SMILES notation for 3-[[amino-[[N'-[[[amino-[[N'-[3-[dimethyl-[(E)-pent-2-enyl]azaniumyl]propyl]carbamimidoyl]amino]methylidene]amino]methyl]carbamimidoyl]amino]methylidene]amino]propyl-[(E)-4-[dimethyl-[(trimethylazaniumyl)methyl]azaniumyl]but-2-enyl]-dimethylazanium?

The canonical SMILES for 3-[[amino-[[N'-[[[amino-[[N'-[3-[dimethyl-[(E)-pent-2-enyl]azaniumyl]propyl]carbamimidoyl]amino]methylidene]amino]methyl]carbamimidoyl]amino]methylidene]amino]propyl-[(E)-4-[dimethyl-[(trimethylazaniumyl)methyl]azaniumyl]but-2-enyl]-dimethylazanium is CC/C=C/C[N+](C)(C)CCC/N=C(\N)NC(N)=NCN=C(N)N/C(N)=N/CCC[N+](C)(C)C/C=C/C[N+](C)(C)C[N+](C)(C)C.

What is the InChIKey of 3-[[amino-[[N'-[[[amino-[[N'-[3-[dimethyl-[(E)-pent-2-enyl]azaniumyl]propyl]carbamimidoyl]amino]methylidene]amino]methyl]carbamimidoyl]amino]methylidene]amino]propyl-[(E)-4-[dimethyl-[(trimethylazaniumyl)methyl]azaniumyl]but-2-enyl]-dimethylazanium?

The InChIKey is FVHRDBISGQMIHH-SQIWNDBBSA-N. The full InChI is InChI=1S/C30H68N14/c1-11-12-13-20-42(5,6)23-16-18-35-27(31)39-29(33)37-25-38-30(34)40-28(32)36-19-17-24-43(7,8)21-14-15-22-44(9,10)26-41(2,3)4/h12-15H,11,16-26H2,1-10H3,(H5,31,33,35,37,39)(H5,32,34,36,38,40)/q+4/b13-12+,15-14+.

What are the key properties of 3-[[amino-[[N'-[[[amino-[[N'-[3-[dimethyl-[(E)-pent-2-enyl]azaniumyl]propyl]carbamimidoyl]amino]methylidene]amino]methyl]carbamimidoyl]amino]methylidene]amino]propyl-[(E)-4-[dimethyl-[(trimethylazaniumyl)methyl]azaniumyl]but-2-enyl]-dimethylazanium?

3-[[amino-[[N'-[[[amino-[[N'-[3-[dimethyl-[(E)-pent-2-enyl]azaniumyl]propyl]carbamimidoyl]amino]methylidene]amino]methyl]carbamimidoyl]amino]methylidene]amino]propyl-[(E)-4-[dimethyl-[(trimethylazaniumyl)methyl]azaniumyl]but-2-enyl]-dimethylazanium has a molecular weight of 624.97 g/mol, XLogP of -0.42, 19 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[amino-[[N'-[[[amino-[[N'-[3-[dimethyl-[(E)-pent-2-enyl]azaniumyl]propyl]carbamimidoyl]amino]methylidene]amino]methyl]carbamimidoyl]amino]methylidene]amino]propyl-[(E)-4-[dimethyl-[(trimethylazaniumyl)methyl]azaniumyl]but-2-enyl]-dimethylazanium is sourced from PubChem (CID 90984627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).