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

C30H68N14+4 — CID 176527535

IUPAC3-[[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
SMILESCC/C=C/C[N+](C)(C)CCC/N=C(N)/N=C(\N)NC/N=C(\N)N/C(N)=N/CCC[N+](C)(C)C/C=C/C[N+](C)(C)C[N+](C)(C)C
InChIInChI=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+
InChIKeyFVHRDBISGQMIHH-SQIWNDBBSA-N
MW624.97 g/mol
LogP-0.42
Rot. Bonds19

About 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

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 (PubChem CID 176527535) has the molecular formula C30H68N14+4 and a molecular weight of 624.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID176527535
Molecular FormulaC30H68N14+4
Molecular Weight624.97 g/mol
Exact Mass624.57
IUPAC Name3-[[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
SMILESCC/C=C/C[N+](C)(C)CCC/N=C(N)/N=C(\N)NC/N=C(\N)N/C(N)=N/CCC[N+](C)(C)C/C=C/C[N+](C)(C)C[N+](C)(C)C
InChIInChI=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+
InChIKeyFVHRDBISGQMIHH-SQIWNDBBSA-N
XLogP-0.42
TPSA177.58 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.97
LogP ≤ 5-0.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

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'}

Analyze 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 with MolForge

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Related Compounds

3-[[amino-[[(Z)-N'-[[(Z)-[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 20826072
3-[[amino-[[(E)-N'-[[(E)-[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 60014251
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
N-(N'-propylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 176522969
N-[N-[(E)-but-2-enyl]-N-but-3-enylcarbamimidoyl]-N'-[[but-3-enyl(butyl)amino]methyl]methanimidamide
CID 176524411
1-[3-[4-[3-(Diaminomethylideneamino)propyl-methylamino]butyl-pent-2-enylamino]propyl]guanidine
CID 176526422
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
1-[3-[4-[3-(diaminomethylideneamino)propyl-methylamino]butyl-[(Z)-pent-2-enyl]amino]propyl]guanidine
CID 176533223
N-[N'-[(Z)-hex-3-enyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 176535305
1-[3-[4-[3-(Diaminomethylideneamino)propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]guanidine
CID 176535576
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 112070383
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine
CID 112070384

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C=C/C[N+](C)(C)CCC/N=C(N)/N=C(\N)NC/N=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-[(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?
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-[(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?
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 has a molecular weight of 624.97 g/mol, XLogP of -0.42, 19 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'-[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 is sourced from PubChem (CID 176527535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).