2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride

C14H29ClNO9P — CID 87643126

About 2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride

2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride (PubChem CID 87643126) has the molecular formula C14H29ClNO9P and a molecular weight of 421.81 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride
• PubChem CID: 87643126
• Molecular Formula: C14H29ClNO9P
• Molecular Weight: 421.81 g/mol
• Exact Mass: 421.13
• IUPAC Name: 2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride
• SMILES: Cl.NCC(CO)(CO)CO.O=C(O)CCP(CCC(=O)O)CCC(=O)O
• InChI: InChI=1S/C9H15O6P.C5H13NO3.ClH/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;6-1-5(2-7,3-8)4-9;/h1-6H2,(H,10,11)(H,12,13)(H,14,15);7-9H,1-4,6H2;1H
• InChIKey: TUFZPMASMCOTLR-UHFFFAOYSA-N
• XLogP: -0.78
• TPSA: 198.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.81
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride?

The IUPAC name of 2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride (CID 87643126) is 2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride.

What is the SMILES notation for 2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride?

The canonical SMILES for 2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride is Cl.NCC(CO)(CO)CO.O=C(O)CCP(CCC(=O)O)CCC(=O)O.

What is the InChIKey of 2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride?

The InChIKey is TUFZPMASMCOTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O6P.C5H13NO3.ClH/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;6-1-5(2-7,3-8)4-9;/h1-6H2,(H,10,11)(H,12,13)(H,14,15);7-9H,1-4,6H2;1H.

What are the key properties of 2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride?

2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride has a molecular weight of 421.81 g/mol, XLogP of -0.78, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride is sourced from PubChem (CID 87643126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).