2-[4,7-bis(carboxymethyl)-10-[(2,4,6-trihydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C23H36N4O9 — CID 143674342

About 2-[4,7-bis(carboxymethyl)-10-[(2,4,6-trihydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[(2,4,6-trihydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 143674342) has the molecular formula C23H36N4O9 and a molecular weight of 512.56 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[(2,4,6-trihydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[(2,4,6-trihydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 143674342
• Molecular Formula: C23H36N4O9
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.25
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[(2,4,6-trihydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: Cc1c(O)c(C)c(O)c(CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1O
• InChI: InChI=1S/C23H36N4O9/c1-15-21(34)16(2)23(36)17(22(15)35)11-24-3-5-25(12-18(28)29)7-9-27(14-20(32)33)10-8-26(6-4-24)13-19(30)31/h34-36H,3-14H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)
• InChIKey: TXSGYQCMXIWYRM-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 185.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[(2,4,6-trihydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[(2,4,6-trihydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 143674342) is 2-[4,7-bis(carboxymethyl)-10-[(2,4,6-trihydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[(2,4,6-trihydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[(2,4,6-trihydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is Cc1c(O)c(C)c(O)c(CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1O.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[(2,4,6-trihydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is TXSGYQCMXIWYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O9/c1-15-21(34)16(2)23(36)17(22(15)35)11-24-3-5-25(12-18(28)29)7-9-27(14-20(32)33)10-8-26(6-4-24)13-19(30)31/h34-36H,3-14H2,1-2H3,(H,28,29)(H,30,31)(H,32,33).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[(2,4,6-trihydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[(2,4,6-trihydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 512.56 g/mol, XLogP of -0.60, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[(2,4,6-trihydroxy-3,5-dimethylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 143674342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).