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2,5-bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid

2,5-bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid

Systemtic Name:2,5-bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid
Openeye Name:2,5-bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid
CAS Name:2,5-bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid
IUPAC Name:2,5-bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid
Traditional Name:2,5-bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid
Formula: C29H54N8O2
MolecularWeight: 546.79146
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Descriptors Computed from Structure

Canonical SMILES:

C1CNCCNCCCN(CCNC1)CC2=CC(=C(C=C2)CN3CCCNCCNCCCNCC3)C(=O)O


Isomeric SMILES

C1CNCCNCCCN(CCNC1)CC2=CC(=C(C=C2)CN3CCCNCCNCCCNCC3)C(=O)O


InChI

InChI=1S/C29H54N8O2/c38-29(39)28-23-26(24-36-19-3-11-32-15-13-30-7-1-9-34-17-21-36)5-6-27(28)25-37-20-4-12-33-16-14-31-8-2-10-35-18-22-37/h5-6,23,30-35H,1-4,7-22,24-25H2,(H,38,39)


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