potassium;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetate

C18H32Cl2KN4O8P — CID 72694241

About potassium;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetate

potassium;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetate (PubChem CID 72694241) has the molecular formula C18H32Cl2KN4O8P and a molecular weight of 573.45 g/mol. Its IUPAC name is potassium;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetate.

Molecular Properties

• Compound Name: potassium;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetate
• PubChem CID: 72694241
• Molecular Formula: C18H32Cl2KN4O8P
• Molecular Weight: 573.45 g/mol
• Exact Mass: 572.10
• IUPAC Name: potassium;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetate
• SMILES: CN(CCCN)CCCN.COc1c(Cl)ccc(Cl)c1C(=O)O.O=C([O-])CNCP(=O)(O)O.[K+]
• InChI: InChI=1S/C8H6Cl2O3.C7H19N3.C3H8NO5P.K/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;1-10(6-2-4-8)7-3-5-9;5-3(6)1-4-2-10(7,8)9;/h2-3H,1H3,(H,11,12);2-9H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9);/q;;;+1/p-1
• InChIKey: SIKUOODOQWSAMC-UHFFFAOYSA-M
• XLogP: -3.22
• TPSA: 211.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.45
LogP ≤ 5	-3.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetate?

The IUPAC name of potassium;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetate (CID 72694241) is potassium;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetate.

What is the SMILES notation for potassium;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetate?

The canonical SMILES for potassium;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetate is CN(CCCN)CCCN.COc1c(Cl)ccc(Cl)c1C(=O)O.O=C([O-])CNCP(=O)(O)O.[K+].

What is the InChIKey of potassium;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetate?

The InChIKey is SIKUOODOQWSAMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6Cl2O3.C7H19N3.C3H8NO5P.K/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;1-10(6-2-4-8)7-3-5-9;5-3(6)1-4-2-10(7,8)9;/h2-3H,1H3,(H,11,12);2-9H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9);/q;;;+1/p-1.

What are the key properties of potassium;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetate?

potassium;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetate has a molecular weight of 573.45 g/mol, XLogP of -3.22, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetate is sourced from PubChem (CID 72694241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).