2-[4-(carboxymethyl)-10-[3-[2,3-dihydroxypropyl(methyl)amino]-2-hydroxypropyl]-7-iodo-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C19H38IN5O7 — CID 129236503

About 2-[4-(carboxymethyl)-10-[3-[2,3-dihydroxypropyl(methyl)amino]-2-hydroxypropyl]-7-iodo-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(carboxymethyl)-10-[3-[2,3-dihydroxypropyl(methyl)amino]-2-hydroxypropyl]-7-iodo-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 129236503) has the molecular formula C19H38IN5O7 and a molecular weight of 575.45 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-10-[3-[2,3-dihydroxypropyl(methyl)amino]-2-hydroxypropyl]-7-iodo-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-10-[3-[2,3-dihydroxypropyl(methyl)amino]-2-hydroxypropyl]-7-iodo-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 129236503
• Molecular Formula: C19H38IN5O7
• Molecular Weight: 575.45 g/mol
• Exact Mass: 575.18
• IUPAC Name: 2-[4-(carboxymethyl)-10-[3-[2,3-dihydroxypropyl(methyl)amino]-2-hydroxypropyl]-7-iodo-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CN(CC(O)CO)CC(O)CN1CCN(I)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C19H38IN5O7/c1-21(11-17(28)15-26)10-16(27)12-22-2-3-23(13-18(29)30)4-5-24(14-19(31)32)7-9-25(20)8-6-22/h16-17,26-28H,2-15H2,1H3,(H,29,30)(H,31,32)
• InChIKey: VCJNFSXDFRCNLG-UHFFFAOYSA-N
• XLogP: -2.63
• TPSA: 151.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.45
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-10-[3-[2,3-dihydroxypropyl(methyl)amino]-2-hydroxypropyl]-7-iodo-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-(carboxymethyl)-10-[3-[2,3-dihydroxypropyl(methyl)amino]-2-hydroxypropyl]-7-iodo-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 129236503) is 2-[4-(carboxymethyl)-10-[3-[2,3-dihydroxypropyl(methyl)amino]-2-hydroxypropyl]-7-iodo-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-10-[3-[2,3-dihydroxypropyl(methyl)amino]-2-hydroxypropyl]-7-iodo-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-10-[3-[2,3-dihydroxypropyl(methyl)amino]-2-hydroxypropyl]-7-iodo-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CN(CC(O)CO)CC(O)CN1CCN(I)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-(carboxymethyl)-10-[3-[2,3-dihydroxypropyl(methyl)amino]-2-hydroxypropyl]-7-iodo-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is VCJNFSXDFRCNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38IN5O7/c1-21(11-17(28)15-26)10-16(27)12-22-2-3-23(13-18(29)30)4-5-24(14-19(31)32)7-9-25(20)8-6-22/h16-17,26-28H,2-15H2,1H3,(H,29,30)(H,31,32).

What are the key properties of 2-[4-(carboxymethyl)-10-[3-[2,3-dihydroxypropyl(methyl)amino]-2-hydroxypropyl]-7-iodo-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-(carboxymethyl)-10-[3-[2,3-dihydroxypropyl(methyl)amino]-2-hydroxypropyl]-7-iodo-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 575.45 g/mol, XLogP of -2.63, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-10-[3-[2,3-dihydroxypropyl(methyl)amino]-2-hydroxypropyl]-7-iodo-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 129236503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).