2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid

C24H42N6O11 — CID 176706959

About 2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid

2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid (PubChem CID 176706959) has the molecular formula C24H42N6O11 and a molecular weight of 590.63 g/mol. Its IUPAC name is 2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid
• PubChem CID: 176706959
• Molecular Formula: C24H42N6O11
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.29
• IUPAC Name: 2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid
• SMILES: O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C24H42N6O11/c31-14-13-25-1-3-26(15-20(32)33)5-7-28(17-22(36)37)9-11-30(19-24(40)41)12-10-29(18-23(38)39)8-6-27(4-2-25)16-21(34)35/h14H,1-13,15-19H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41)
• InChIKey: KCJKRROUQMQNNO-UHFFFAOYSA-N
• XLogP: -3.57
• TPSA: 223.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	-3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid?

The IUPAC name of 2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid (CID 176706959) is 2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid is O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid?

The InChIKey is KCJKRROUQMQNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O11/c31-14-13-25-1-3-26(15-20(32)33)5-7-28(17-22(36)37)9-11-30(19-24(40)41)12-10-29(18-23(38)39)8-6-27(4-2-25)16-21(34)35/h14H,1-13,15-19H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H,40,41).

What are the key properties of 2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid?

2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid has a molecular weight of 590.63 g/mol, XLogP of -3.57, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid is sourced from PubChem (CID 176706959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).