2-[4,7-bis(carboxymethyl)-10-[[6-[[2-ethylsulfanylethyl(methyl)amino]methyl]-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C26H44N6O6S — CID 101479901

About 2-[4,7-bis(carboxymethyl)-10-[[6-[[2-ethylsulfanylethyl(methyl)amino]methyl]-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[[6-[[2-ethylsulfanylethyl(methyl)amino]methyl]-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 101479901) has the molecular formula C26H44N6O6S and a molecular weight of 568.74 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[[6-[[2-ethylsulfanylethyl(methyl)amino]methyl]-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[[6-[[2-ethylsulfanylethyl(methyl)amino]methyl]-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 101479901
• Molecular Formula: C26H44N6O6S
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.30
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[[6-[[2-ethylsulfanylethyl(methyl)amino]methyl]-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCSCCN(C)Cc1cccc(CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)n1
• InChI: InChI=1S/C26H44N6O6S/c1-3-39-16-15-28(2)17-22-5-4-6-23(27-22)18-29-7-9-30(19-24(33)34)11-13-32(21-26(37)38)14-12-31(10-8-29)20-25(35)36/h4-6H,3,7-21H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)
• InChIKey: IYSLWDQVXWRJAX-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 140.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[[6-[[2-ethylsulfanylethyl(methyl)amino]methyl]-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[[6-[[2-ethylsulfanylethyl(methyl)amino]methyl]-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 101479901) is 2-[4,7-bis(carboxymethyl)-10-[[6-[[2-ethylsulfanylethyl(methyl)amino]methyl]-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[[6-[[2-ethylsulfanylethyl(methyl)amino]methyl]-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[[6-[[2-ethylsulfanylethyl(methyl)amino]methyl]-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCSCCN(C)Cc1cccc(CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)n1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[[6-[[2-ethylsulfanylethyl(methyl)amino]methyl]-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is IYSLWDQVXWRJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N6O6S/c1-3-39-16-15-28(2)17-22-5-4-6-23(27-22)18-29-7-9-30(19-24(33)34)11-13-32(21-26(37)38)14-12-31(10-8-29)20-25(35)36/h4-6H,3,7-21H2,1-2H3,(H,33,34)(H,35,36)(H,37,38).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[[6-[[2-ethylsulfanylethyl(methyl)amino]methyl]-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[[6-[[2-ethylsulfanylethyl(methyl)amino]methyl]-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 568.74 g/mol, XLogP of 0.24, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[[6-[[2-ethylsulfanylethyl(methyl)amino]methyl]-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 101479901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).