2-[9-[3,5-bis(trifluoromethyl)phenyl]-4,11-bis(carboxymethyl)-8-formyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

C25H32F6N4O7 — CID 19436680

About 2-[9-[3,5-bis(trifluoromethyl)phenyl]-4,11-bis(carboxymethyl)-8-formyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

2-[9-[3,5-bis(trifluoromethyl)phenyl]-4,11-bis(carboxymethyl)-8-formyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (PubChem CID 19436680) has the molecular formula C25H32F6N4O7 and a molecular weight of 614.54 g/mol. Its IUPAC name is 2-[9-[3,5-bis(trifluoromethyl)phenyl]-4,11-bis(carboxymethyl)-8-formyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[9-[3,5-bis(trifluoromethyl)phenyl]-4,11-bis(carboxymethyl)-8-formyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
• PubChem CID: 19436680
• Molecular Formula: C25H32F6N4O7
• Molecular Weight: 614.54 g/mol
• Exact Mass: 614.22
• IUPAC Name: 2-[9-[3,5-bis(trifluoromethyl)phenyl]-4,11-bis(carboxymethyl)-8-formyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
• SMILES: O=CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H32F6N4O7/c26-24(27,28)18-9-17(10-19(11-18)25(29,30)31)20-12-34(15-23(41)42)5-1-3-32(13-21(37)38)7-8-33(14-22(39)40)4-2-6-35(20)16-36/h9-11,16,20H,1-8,12-15H2,(H,37,38)(H,39,40)(H,41,42)
• InChIKey: SYWGATQUBGLFOS-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 141.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.54
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9-[3,5-bis(trifluoromethyl)phenyl]-4,11-bis(carboxymethyl)-8-formyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?

The IUPAC name of 2-[9-[3,5-bis(trifluoromethyl)phenyl]-4,11-bis(carboxymethyl)-8-formyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (CID 19436680) is 2-[9-[3,5-bis(trifluoromethyl)phenyl]-4,11-bis(carboxymethyl)-8-formyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

What is the SMILES notation for 2-[9-[3,5-bis(trifluoromethyl)phenyl]-4,11-bis(carboxymethyl)-8-formyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?

The canonical SMILES for 2-[9-[3,5-bis(trifluoromethyl)phenyl]-4,11-bis(carboxymethyl)-8-formyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is O=CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[9-[3,5-bis(trifluoromethyl)phenyl]-4,11-bis(carboxymethyl)-8-formyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?

The InChIKey is SYWGATQUBGLFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F6N4O7/c26-24(27,28)18-9-17(10-19(11-18)25(29,30)31)20-12-34(15-23(41)42)5-1-3-32(13-21(37)38)7-8-33(14-22(39)40)4-2-6-35(20)16-36/h9-11,16,20H,1-8,12-15H2,(H,37,38)(H,39,40)(H,41,42).

What are the key properties of 2-[9-[3,5-bis(trifluoromethyl)phenyl]-4,11-bis(carboxymethyl)-8-formyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?

2-[9-[3,5-bis(trifluoromethyl)phenyl]-4,11-bis(carboxymethyl)-8-formyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid has a molecular weight of 614.54 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[3,5-bis(trifluoromethyl)phenyl]-4,11-bis(carboxymethyl)-8-formyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is sourced from PubChem (CID 19436680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).