2-[bis[2-[carboxymethyl-[2-oxo-2-(3-trimethoxysilylpropylamino)ethyl]amino]ethyl]amino]acetic acid

C26H53N5O14Si2 — CID 102089398

About 2-[bis[2-[carboxymethyl-[2-oxo-2-(3-trimethoxysilylpropylamino)ethyl]amino]ethyl]amino]acetic acid

2-[bis[2-[carboxymethyl-[2-oxo-2-(3-trimethoxysilylpropylamino)ethyl]amino]ethyl]amino]acetic acid (PubChem CID 102089398) has the molecular formula C26H53N5O14Si2 and a molecular weight of 715.90 g/mol. Its IUPAC name is 2-[bis[2-[carboxymethyl-[2-oxo-2-(3-trimethoxysilylpropylamino)ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[bis[2-[carboxymethyl-[2-oxo-2-(3-trimethoxysilylpropylamino)ethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 102089398
• Molecular Formula: C26H53N5O14Si2
• Molecular Weight: 715.90 g/mol
• Exact Mass: 715.31
• IUPAC Name: 2-[bis[2-[carboxymethyl-[2-oxo-2-(3-trimethoxysilylpropylamino)ethyl]amino]ethyl]amino]acetic acid
• SMILES: CO[Si](CCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCC[Si](OC)(OC)OC)CC(=O)O)CC(=O)O)(OC)OC
• InChI: InChI=1S/C26H53N5O14Si2/c1-40-46(41-2,42-3)15-7-9-27-22(32)17-30(20-25(36)37)13-11-29(19-24(34)35)12-14-31(21-26(38)39)18-23(33)28-10-8-16-47(43-4,44-5)45-6/h7-21H2,1-6H3,(H,27,32)(H,28,33)(H,34,35)(H,36,37)(H,38,39)
• InChIKey: RZYPPVNTTLPUPI-UHFFFAOYSA-N
• XLogP: -2.09
• TPSA: 235.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.90
LogP ≤ 5	-2.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxymethyl-[2-oxo-2-(3-trimethoxysilylpropylamino)ethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[bis[2-[carboxymethyl-[2-oxo-2-(3-trimethoxysilylpropylamino)ethyl]amino]ethyl]amino]acetic acid (CID 102089398) is 2-[bis[2-[carboxymethyl-[2-oxo-2-(3-trimethoxysilylpropylamino)ethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[bis[2-[carboxymethyl-[2-oxo-2-(3-trimethoxysilylpropylamino)ethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[bis[2-[carboxymethyl-[2-oxo-2-(3-trimethoxysilylpropylamino)ethyl]amino]ethyl]amino]acetic acid is CO[Si](CCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCC[Si](OC)(OC)OC)CC(=O)O)CC(=O)O)(OC)OC.

What is the InChIKey of 2-[bis[2-[carboxymethyl-[2-oxo-2-(3-trimethoxysilylpropylamino)ethyl]amino]ethyl]amino]acetic acid?

The InChIKey is RZYPPVNTTLPUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53N5O14Si2/c1-40-46(41-2,42-3)15-7-9-27-22(32)17-30(20-25(36)37)13-11-29(19-24(34)35)12-14-31(21-26(38)39)18-23(33)28-10-8-16-47(43-4,44-5)45-6/h7-21H2,1-6H3,(H,27,32)(H,28,33)(H,34,35)(H,36,37)(H,38,39).

What are the key properties of 2-[bis[2-[carboxymethyl-[2-oxo-2-(3-trimethoxysilylpropylamino)ethyl]amino]ethyl]amino]acetic acid?

2-[bis[2-[carboxymethyl-[2-oxo-2-(3-trimethoxysilylpropylamino)ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 715.90 g/mol, XLogP of -2.09, 30 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[2-[carboxymethyl-[2-oxo-2-(3-trimethoxysilylpropylamino)ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 102089398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).