2-[4,8-bis(carboxymethyl)-11-[[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

C27H35F9N4O6 — CID 19436667

About 2-[4,8-bis(carboxymethyl)-11-[[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

2-[4,8-bis(carboxymethyl)-11-[[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (PubChem CID 19436667) has the molecular formula C27H35F9N4O6 and a molecular weight of 682.58 g/mol. Its IUPAC name is 2-[4,8-bis(carboxymethyl)-11-[[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,8-bis(carboxymethyl)-11-[[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
• PubChem CID: 19436667
• Molecular Formula: C27H35F9N4O6
• Molecular Weight: 682.58 g/mol
• Exact Mass: 682.24
• IUPAC Name: 2-[4,8-bis(carboxymethyl)-11-[[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCCN(CC(=O)O)CCN(Cc2ccc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)CCCN(CC(=O)O)CC1
• InChI: InChI=1S/C27H35F9N4O6/c28-25(29,30)24(26(31,32)33,27(34,35)36)20-5-3-19(4-6-20)15-37-7-1-8-39(17-22(43)44)13-14-40(18-23(45)46)10-2-9-38(12-11-37)16-21(41)42/h3-6H,1-2,7-18H2,(H,41,42)(H,43,44)(H,45,46)
• InChIKey: XYAAUPMKOIKXEK-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 124.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.58
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4,8-bis(carboxymethyl)-11-[[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (CID 19436667) is 2-[4,8-bis(carboxymethyl)-11-[[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

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

The canonical SMILES for 2-[4,8-bis(carboxymethyl)-11-[[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is O=C(O)CN1CCCN(CC(=O)O)CCN(Cc2ccc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2)CCCN(CC(=O)O)CC1.

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

The InChIKey is XYAAUPMKOIKXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F9N4O6/c28-25(29,30)24(26(31,32)33,27(34,35)36)20-5-3-19(4-6-20)15-37-7-1-8-39(17-22(43)44)13-14-40(18-23(45)46)10-2-9-38(12-11-37)16-21(41)42/h3-6H,1-2,7-18H2,(H,41,42)(H,43,44)(H,45,46).

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

2-[4,8-bis(carboxymethyl)-11-[[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid has a molecular weight of 682.58 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,8-bis(carboxymethyl)-11-[[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is sourced from PubChem (CID 19436667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).