2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(1-carboxynonyl)-7-(1-formyloxynonyl)-1,4,7,10-tetrazacyclododec-1-yl]decanoic acid

C47H78F6N4O6 — CID 154602776

IUPAC2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(1-carboxynonyl)-7-(1-formyloxynonyl)-1,4,7,10-tetrazacyclododec-1-yl]decanoic acid
SMILESCCCCCCCCC(OC=O)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(C(CCCCCCCC)C(=O)O)CCN(C(CCCCCCCC)C(=O)O)CC1
InChIInChI=1S/C47H78F6N4O6/c1-4-7-10-13-16-19-22-41(44(59)60)55-27-25-54(36-38-33-39(46(48,49)50)35-40(34-38)47(51,52)53)26-28-57(43(63-37-58)24-21-18-15-12-9-6-3)32-31-56(30-29-55)42(45(61)62)23-20-17-14-11-8-5-2/h33-35,37,41-43H,4-32,36H2,1-3H3,(H,59,60)(H,61,62)
InChIKeyLKHXMXPGOIIWLS-UHFFFAOYSA-N
MW909.15 g/mol
LogP11.10
Rot. Bonds30

About 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(1-carboxynonyl)-7-(1-formyloxynonyl)-1,4,7,10-tetrazacyclododec-1-yl]decanoic acid

2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(1-carboxynonyl)-7-(1-formyloxynonyl)-1,4,7,10-tetrazacyclododec-1-yl]decanoic acid (PubChem CID 154602776) has the molecular formula C47H78F6N4O6 and a molecular weight of 909.15 g/mol. Its IUPAC name is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(1-carboxynonyl)-7-(1-formyloxynonyl)-1,4,7,10-tetrazacyclododec-1-yl]decanoic acid.

Molecular Properties

Compound Name2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(1-carboxynonyl)-7-(1-formyloxynonyl)-1,4,7,10-tetrazacyclododec-1-yl]decanoic acid
PubChem CID154602776
Molecular FormulaC47H78F6N4O6
Molecular Weight909.15 g/mol
Exact Mass908.58
IUPAC Name2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(1-carboxynonyl)-7-(1-formyloxynonyl)-1,4,7,10-tetrazacyclododec-1-yl]decanoic acid
SMILESCCCCCCCCC(OC=O)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(C(CCCCCCCC)C(=O)O)CCN(C(CCCCCCCC)C(=O)O)CC1
InChIInChI=1S/C47H78F6N4O6/c1-4-7-10-13-16-19-22-41(44(59)60)55-27-25-54(36-38-33-39(46(48,49)50)35-40(34-38)47(51,52)53)26-28-57(43(63-37-58)24-21-18-15-12-9-6-3)32-31-56(30-29-55)42(45(61)62)23-20-17-14-11-8-5-2/h33-35,37,41-43H,4-32,36H2,1-3H3,(H,59,60)(H,61,62)
InChIKeyLKHXMXPGOIIWLS-UHFFFAOYSA-N
XLogP11.10
TPSA113.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.15
LogP ≤ 511.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(1-carboxynonyl)-7-(1-formyloxynonyl)-1,4,7,10-tetrazacyclododec-1-yl]decanoic acid?
The IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(1-carboxynonyl)-7-(1-formyloxynonyl)-1,4,7,10-tetrazacyclododec-1-yl]decanoic acid (CID 154602776) is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(1-carboxynonyl)-7-(1-formyloxynonyl)-1,4,7,10-tetrazacyclododec-1-yl]decanoic acid.
What is the SMILES notation for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(1-carboxynonyl)-7-(1-formyloxynonyl)-1,4,7,10-tetrazacyclododec-1-yl]decanoic acid?
The canonical SMILES for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(1-carboxynonyl)-7-(1-formyloxynonyl)-1,4,7,10-tetrazacyclododec-1-yl]decanoic acid is CCCCCCCCC(OC=O)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(C(CCCCCCCC)C(=O)O)CCN(C(CCCCCCCC)C(=O)O)CC1.
What is the InChIKey of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(1-carboxynonyl)-7-(1-formyloxynonyl)-1,4,7,10-tetrazacyclododec-1-yl]decanoic acid?
The InChIKey is LKHXMXPGOIIWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H78F6N4O6/c1-4-7-10-13-16-19-22-41(44(59)60)55-27-25-54(36-38-33-39(46(48,49)50)35-40(34-38)47(51,52)53)26-28-57(43(63-37-58)24-21-18-15-12-9-6-3)32-31-56(30-29-55)42(45(61)62)23-20-17-14-11-8-5-2/h33-35,37,41-43H,4-32,36H2,1-3H3,(H,59,60)(H,61,62).
What are the key properties of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(1-carboxynonyl)-7-(1-formyloxynonyl)-1,4,7,10-tetrazacyclododec-1-yl]decanoic acid?
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(1-carboxynonyl)-7-(1-formyloxynonyl)-1,4,7,10-tetrazacyclododec-1-yl]decanoic acid has a molecular weight of 909.15 g/mol, XLogP of 11.10, 30 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(1-carboxynonyl)-7-(1-formyloxynonyl)-1,4,7,10-tetrazacyclododec-1-yl]decanoic acid is sourced from PubChem (CID 154602776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).