2-methyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;2-methyl-10-(2,3,4-trihydroxybutyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid

C32H60N8O18 — CID 67811526

About 2-methyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;2-methyl-10-(2,3,4-trihydroxybutyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid

2-methyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;2-methyl-10-(2,3,4-trihydroxybutyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid (PubChem CID 67811526) has the molecular formula C32H60N8O18 and a molecular weight of 844.87 g/mol. Its IUPAC name is 2-methyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;2-methyl-10-(2,3,4-trihydroxybutyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid.

Molecular Properties

• Compound Name: 2-methyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;2-methyl-10-(2,3,4-trihydroxybutyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
• PubChem CID: 67811526
• Molecular Formula: C32H60N8O18
• Molecular Weight: 844.87 g/mol
• Exact Mass: 844.40
• IUPAC Name: 2-methyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;2-methyl-10-(2,3,4-trihydroxybutyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
• SMILES: CC1CN(C(=O)O)CCN(C(=O)O)CCN(C(CO)C(O)CO)CCN1C(=O)O.CC1CN(C(=O)O)CCN(C(=O)O)CCN(CC(O)C(O)CO)CCN1C(=O)O
• InChI: InChI=1S/2C16H30N4O9/c1-11-8-19(15(26)27)6-5-18(14(24)25)4-2-17(3-7-20(11)16(28)29)9-12(22)13(23)10-21;1-11-8-19(15(26)27)5-4-18(14(24)25)3-2-17(6-7-20(11)16(28)29)12(9-21)13(23)10-22/h2*11-13,21-23H,2-10H2,1H3,(H,24,25)(H,26,27)(H,28,29)
• InChIKey: IGCJRMMMXYBHSN-UHFFFAOYSA-N
• XLogP: -3.31
• TPSA: 371.10 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.87
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-methyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;2-methyl-10-(2,3,4-trihydroxybutyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?

The IUPAC name of 2-methyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;2-methyl-10-(2,3,4-trihydroxybutyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid (CID 67811526) is 2-methyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;2-methyl-10-(2,3,4-trihydroxybutyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid.

What is the SMILES notation for 2-methyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;2-methyl-10-(2,3,4-trihydroxybutyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?

The canonical SMILES for 2-methyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;2-methyl-10-(2,3,4-trihydroxybutyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid is CC1CN(C(=O)O)CCN(C(=O)O)CCN(C(CO)C(O)CO)CCN1C(=O)O.CC1CN(C(=O)O)CCN(C(=O)O)CCN(CC(O)C(O)CO)CCN1C(=O)O.

What is the InChIKey of 2-methyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;2-methyl-10-(2,3,4-trihydroxybutyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?

The InChIKey is IGCJRMMMXYBHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H30N4O9/c1-11-8-19(15(26)27)6-5-18(14(24)25)4-2-17(3-7-20(11)16(28)29)9-12(22)13(23)10-21;1-11-8-19(15(26)27)5-4-18(14(24)25)3-2-17(6-7-20(11)16(28)29)12(9-21)13(23)10-22/h2*11-13,21-23H,2-10H2,1H3,(H,24,25)(H,26,27)(H,28,29).

What are the key properties of 2-methyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;2-methyl-10-(2,3,4-trihydroxybutyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?

2-methyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;2-methyl-10-(2,3,4-trihydroxybutyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid has a molecular weight of 844.87 g/mol, XLogP of -3.31, 8 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid;2-methyl-10-(2,3,4-trihydroxybutyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid is sourced from PubChem (CID 67811526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).