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

C25H30ClN4OP — CID 71534814

IUPAC3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium chloride
SMILES[Cl-].[H]/N=C(\N)N(C)CC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29N4OP.ClH/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);1H
InChIKeyKDIURAWRGUOWQD-UHFFFAOYSA-N
MW468.97 g/mol
LogP-0.68
Rot. Bonds9

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

3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium chloride (PubChem CID 71534814) has the molecular formula C25H30ClN4OP and a molecular weight of 468.97 g/mol. Its IUPAC name is 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium chloride
PubChem CID71534814
Molecular FormulaC25H30ClN4OP
Molecular Weight468.97 g/mol
Exact Mass468.18
IUPAC Name3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium chloride
SMILES[Cl-].[H]/N=C(\N)N(C)CC(=O)NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29N4OP.ClH/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);1H
InChIKeyKDIURAWRGUOWQD-UHFFFAOYSA-N
XLogP-0.68
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 5-0.68
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 chloride?
The IUPAC name of 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium chloride (CID 71534814) is 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium chloride.
What is the SMILES notation for 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium chloride?
The canonical SMILES for 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium chloride is [Cl-].[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 chloride?
The InChIKey is KDIURAWRGUOWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N4OP.ClH/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);1H.
What are the key properties of 3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium chloride?
3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium chloride has a molecular weight of 468.97 g/mol, XLogP of -0.68, 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 chloride is sourced from PubChem (CID 71534814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).