3-[[amino-[(E)-[amino-[[(E)-[amino-[(N'-butylcarbamimidoyl)amino]methylidene]amino]methylamino]methylidene]amino]methylidene]amino]propyl-dimethyl-[(E)-4-(trimethylazaniumyl)but-2-enyl]azanium

C21H48N12+2 — CID 176527534

IUPAC3-[[amino-[(E)-[amino-[[(E)-[amino-[(N'-butylcarbamimidoyl)amino]methylidene]amino]methylamino]methylidene]amino]methylidene]amino]propyl-dimethyl-[(E)-4-(trimethylazaniumyl)but-2-enyl]azanium
SMILESCCCC/N=C(\N)N/C(N)=N/CN/C(N)=N/C(N)=N/CCC[N+](C)(C)C/C=C/C[N+](C)(C)C
InChIInChI=1S/C21H48N12/c1-7-8-12-26-18(22)30-20(24)28-17-29-21(25)31-19(23)27-13-11-16-33(5,6)15-10-9-14-32(2,3)4/h9-10H,7-8,11-17H2,1-6H3,(H5,22,24,26,28,30)(H5,23,25,27,29,31)/q+2/b10-9+
InChIKeyRUKOQFILQGJBHG-MDZDMXLPSA-N
MW468.70 g/mol
LogP-1.09
Rot. Bonds13

About 3-[[amino-[(E)-[amino-[[(E)-[amino-[(N'-butylcarbamimidoyl)amino]methylidene]amino]methylamino]methylidene]amino]methylidene]amino]propyl-dimethyl-[(E)-4-(trimethylazaniumyl)but-2-enyl]azanium

3-[[amino-[(E)-[amino-[[(E)-[amino-[(N'-butylcarbamimidoyl)amino]methylidene]amino]methylamino]methylidene]amino]methylidene]amino]propyl-dimethyl-[(E)-4-(trimethylazaniumyl)but-2-enyl]azanium (PubChem CID 176527534) has the molecular formula C21H48N12+2 and a molecular weight of 468.70 g/mol. Its IUPAC name is 3-[[amino-[(E)-[amino-[[(E)-[amino-[(N'-butylcarbamimidoyl)amino]methylidene]amino]methylamino]methylidene]amino]methylidene]amino]propyl-dimethyl-[(E)-4-(trimethylazaniumyl)but-2-enyl]azanium.

Molecular Properties

Compound Name3-[[amino-[(E)-[amino-[[(E)-[amino-[(N'-butylcarbamimidoyl)amino]methylidene]amino]methylamino]methylidene]amino]methylidene]amino]propyl-dimethyl-[(E)-4-(trimethylazaniumyl)but-2-enyl]azanium
PubChem CID176527534
Molecular FormulaC21H48N12+2
Molecular Weight468.70 g/mol
Exact Mass468.41
IUPAC Name3-[[amino-[(E)-[amino-[[(E)-[amino-[(N'-butylcarbamimidoyl)amino]methylidene]amino]methylamino]methylidene]amino]methylidene]amino]propyl-dimethyl-[(E)-4-(trimethylazaniumyl)but-2-enyl]azanium
SMILESCCCC/N=C(\N)N/C(N)=N/CN/C(N)=N/C(N)=N/CCC[N+](C)(C)C/C=C/C[N+](C)(C)C
InChIInChI=1S/C21H48N12/c1-7-8-12-26-18(22)30-20(24)28-17-29-21(25)31-19(23)27-13-11-16-33(5,6)15-10-9-14-32(2,3)4/h9-10H,7-8,11-17H2,1-6H3,(H5,22,24,26,28,30)(H5,23,25,27,29,31)/q+2/b10-9+
InChIKeyRUKOQFILQGJBHG-MDZDMXLPSA-N
XLogP-1.09
TPSA177.58 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.70
LogP ≤ 5-1.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[[amino-[(E)-[amino-[[(E)-[amino-[(N'-butylcarbamimidoyl)amino]methylidene]amino]methylamino]methylidene]amino]methylidene]amino]propyl-dimethyl-[(E)-4-(trimethylazaniumyl)but-2-enyl]azanium with MolForge

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Related Compounds

3-[[amino-[[(Z)-N'-[[(Z)-[amino-[(N'-butylcarbamimidoyl)amino]methylidene]amino]methyl]carbamimidoyl]amino]methylidene]amino]propyl-dimethyl-[(E)-4-(trimethylazaniumyl)but-2-enyl]azanium
CID 20826073
3-[[amino-[[(E)-N'-[[(E)-[amino-[(N'-butylcarbamimidoyl)amino]methylidene]amino]methyl]carbamimidoyl]amino]methylidene]amino]propyl-dimethyl-[(E)-4-(trimethylazaniumyl)but-2-enyl]azanium
CID 60014250
3-[[amino-[[N'-[[[amino-[(N'-butylcarbamimidoyl)amino]methylidene]amino]methyl]carbamimidoyl]amino]methylidene]amino]propyl-dimethyl-[(E)-4-(trimethylazaniumyl)but-2-enyl]azanium
CID 90695937
1-[3-[4-[3-(Diaminomethylideneamino)propyl-methylamino]butyl-pent-2-enylamino]propyl]guanidine
CID 176526422
3-[[amino-[(E)-[amino-[[(E)-[amino-[[N'-[3-[[(E)-4-[dimethyl-[(trimethylazaniumyl)methyl]azaniumyl]but-2-enyl]-dimethylazaniumyl]propyl]carbamimidoyl]amino]methylidene]amino]methylamino]methylidene]amino]methylidene]amino]propyl-dimethyl-[(E)-pent-2-enyl]azanium
CID 176527535
1-[3-[4-[3-(diaminomethylideneamino)propyl-methylamino]butyl-[(Z)-pent-2-enyl]amino]propyl]guanidine
CID 176533223
1-[3-[4-[3-(Diaminomethylideneamino)propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]guanidine
CID 176535576

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[(E)-[amino-[[(E)-[amino-[(N'-butylcarbamimidoyl)amino]methylidene]amino]methylamino]methylidene]amino]methylidene]amino]propyl-dimethyl-[(E)-4-(trimethylazaniumyl)but-2-enyl]azanium?
The IUPAC name of 3-[[amino-[(E)-[amino-[[(E)-[amino-[(N'-butylcarbamimidoyl)amino]methylidene]amino]methylamino]methylidene]amino]methylidene]amino]propyl-dimethyl-[(E)-4-(trimethylazaniumyl)but-2-enyl]azanium (CID 176527534) is 3-[[amino-[(E)-[amino-[[(E)-[amino-[(N'-butylcarbamimidoyl)amino]methylidene]amino]methylamino]methylidene]amino]methylidene]amino]propyl-dimethyl-[(E)-4-(trimethylazaniumyl)but-2-enyl]azanium.
What is the SMILES notation for 3-[[amino-[(E)-[amino-[[(E)-[amino-[(N'-butylcarbamimidoyl)amino]methylidene]amino]methylamino]methylidene]amino]methylidene]amino]propyl-dimethyl-[(E)-4-(trimethylazaniumyl)but-2-enyl]azanium?
The canonical SMILES for 3-[[amino-[(E)-[amino-[[(E)-[amino-[(N'-butylcarbamimidoyl)amino]methylidene]amino]methylamino]methylidene]amino]methylidene]amino]propyl-dimethyl-[(E)-4-(trimethylazaniumyl)but-2-enyl]azanium is CCCC/N=C(\N)N/C(N)=N/CN/C(N)=N/C(N)=N/CCC[N+](C)(C)C/C=C/C[N+](C)(C)C.
What is the InChIKey of 3-[[amino-[(E)-[amino-[[(E)-[amino-[(N'-butylcarbamimidoyl)amino]methylidene]amino]methylamino]methylidene]amino]methylidene]amino]propyl-dimethyl-[(E)-4-(trimethylazaniumyl)but-2-enyl]azanium?
The InChIKey is RUKOQFILQGJBHG-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H48N12/c1-7-8-12-26-18(22)30-20(24)28-17-29-21(25)31-19(23)27-13-11-16-33(5,6)15-10-9-14-32(2,3)4/h9-10H,7-8,11-17H2,1-6H3,(H5,22,24,26,28,30)(H5,23,25,27,29,31)/q+2/b10-9+.
What are the key properties of 3-[[amino-[(E)-[amino-[[(E)-[amino-[(N'-butylcarbamimidoyl)amino]methylidene]amino]methylamino]methylidene]amino]methylidene]amino]propyl-dimethyl-[(E)-4-(trimethylazaniumyl)but-2-enyl]azanium?
3-[[amino-[(E)-[amino-[[(E)-[amino-[(N'-butylcarbamimidoyl)amino]methylidene]amino]methylamino]methylidene]amino]methylidene]amino]propyl-dimethyl-[(E)-4-(trimethylazaniumyl)but-2-enyl]azanium has a molecular weight of 468.70 g/mol, XLogP of -1.09, 13 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[(E)-[amino-[[(E)-[amino-[(N'-butylcarbamimidoyl)amino]methylidene]amino]methylamino]methylidene]amino]methylidene]amino]propyl-dimethyl-[(E)-4-(trimethylazaniumyl)but-2-enyl]azanium is sourced from PubChem (CID 176527534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).