3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium;carbanide;diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium

C53H70N8O2P2 — CID 158824632

IUPAC3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium;carbanide;diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium
SMILESC[N+](CC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C(N)N.[CH3-].[CH3-].[CH3-].[H]/N=C(\N)N(C)CC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C25H29N4OP.3CH3/c2*1-29(25(26)27)20-24(30)28-18-11-19-31(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23;;;/h2*2-10,12-17H,11,18-20H2,1H3,(H3-,26,27,28,30);3*1H3/q;;3*-1/p+3
InChIKeyIWHQDLBUUJNZMO-UHFFFAOYSA-Q
MW913.15 g/mol
LogP5.07
Rot. Bonds18

About 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium;carbanide;diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium

3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium;carbanide;diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium (PubChem CID 158824632) has the molecular formula C53H70N8O2P2 and a molecular weight of 913.15 g/mol. Its IUPAC name is 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium;carbanide;diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium.

Molecular Properties

Compound Name3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium;carbanide;diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium
PubChem CID158824632
Molecular FormulaC53H70N8O2P2
Molecular Weight913.15 g/mol
Exact Mass912.51
IUPAC Name3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium;carbanide;diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium
SMILESC[N+](CC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C(N)N.[CH3-].[CH3-].[CH3-].[H]/N=C(\N)N(C)CC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/2C25H29N4OP.3CH3/c2*1-29(25(26)27)20-24(30)28-18-11-19-31(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23;;;/h2*2-10,12-17H,11,18-20H2,1H3,(H3-,26,27,28,30);3*1H3/q;;3*-1/p+3
InChIKeyIWHQDLBUUJNZMO-UHFFFAOYSA-Q
XLogP5.07
TPSA166.36 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.15
LogP ≤ 55.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethoxy]propyl-triphenylphosphanium dichloride
CID 86274003
4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium
CID 71535114
3-[[2-(dimethylamino)acetyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetate
CID 89462839
diaminomethylidene-methyl-[3-oxo-3-(4-triphenylphosphaniumylbutylamino)propyl]azanium;bis(2,2,2-trifluoroacetate)
CID 158018859
[4-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethylamino]-4-oxobutyl]-triphenylphosphanium chloride
CID 131745686
N-[2-[(5-hydroxy-4-methylpentyl)amino]-2-oxoethyl]-N-methylbenzamide
CID 103862344
diaminomethylidene-methyl-[2-oxo-2-(triphenylphosphaniumylmethoxy)ethyl]azanium
CID 59404598
8-(carboxyamino)octyl-triphenylphosphanium
CID 158859185
4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-triphenylphosphanium
CID 131737009
N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 60636554
7-(carboxyamino)heptyl-triphenylphosphanium bromide
CID 135362749
2-[2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]ethoxy]ethyl-triphenylphosphanium iodide
CID 131745688

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium;carbanide;diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium?
The IUPAC name of 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium;carbanide;diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium (CID 158824632) is 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium;carbanide;diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium.
What is the SMILES notation for 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium;carbanide;diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium?
The canonical SMILES for 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium;carbanide;diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium is C[N+](CC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C(N)N.[CH3-].[CH3-].[CH3-].[H]/N=C(\N)N(C)CC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium;carbanide;diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium?
The InChIKey is IWHQDLBUUJNZMO-UHFFFAOYSA-Q. The full InChI is InChI=1S/2C25H29N4OP.3CH3/c2*1-29(25(26)27)20-24(30)28-18-11-19-31(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23;;;/h2*2-10,12-17H,11,18-20H2,1H3,(H3-,26,27,28,30);3*1H3/q;;3*-1/p+3.
What are the key properties of 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium;carbanide;diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium?
3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium;carbanide;diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium has a molecular weight of 913.15 g/mol, XLogP of 5.07, 18 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium;carbanide;diaminomethylidene-methyl-[2-oxo-2-(3-triphenylphosphaniumylpropylamino)ethyl]azanium is sourced from PubChem (CID 158824632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).