3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium

C25H30N4OP+ — CID 71534815

IUPAC3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium
SMILES[H]/N=C(\N)N(C)CC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29N4OP/c1-29(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/h2-10,12-17H,11,18-20H2,1H3,(H3-,26,27,28,30)/p+1
InChIKeyATWXKANKADVMAH-UHFFFAOYSA-O
MW433.52 g/mol
LogP2.31
Rot. Bonds9

About 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium

3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium (PubChem CID 71534815) has the molecular formula C25H30N4OP+ and a molecular weight of 433.52 g/mol. Its IUPAC name is 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium.

Molecular Properties

Compound Name3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium
PubChem CID71534815
Molecular FormulaC25H30N4OP+
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium
SMILES[H]/N=C(\N)N(C)CC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29N4OP/c1-29(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/h2-10,12-17H,11,18-20H2,1H3,(H3-,26,27,28,30)/p+1
InChIKeyATWXKANKADVMAH-UHFFFAOYSA-O
XLogP2.31
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium?
The IUPAC name of 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium (CID 71534815) is 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium.
What is the SMILES notation for 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium?
The canonical SMILES for 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium is [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?
The InChIKey is ATWXKANKADVMAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29N4OP/c1-29(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/h2-10,12-17H,11,18-20H2,1H3,(H3-,26,27,28,30)/p+1.
What are the key properties of 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium?
3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium has a molecular weight of 433.52 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium is sourced from PubChem (CID 71534815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).