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3,5-bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid

3,5-bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid

Systemtic Name:3,5-bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid
Openeye Name:3,5-bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid
CAS Name:3,5-bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid
IUPAC Name:3,5-bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid
Traditional Name:3,5-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(=CC(=C2)C(=O)O)CN3CCCNCCNCCCNCC3


Isomeric SMILES

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


InChI

InChI=1S/C29H54N8O2/c38-29(39)28-22-26(24-36-17-3-9-32-13-11-30-5-1-7-34-15-19-36)21-27(23-28)25-37-18-4-10-33-14-12-31-6-2-8-35-16-20-37/h21-23,30-35H,1-20,24-25H2,(H,38,39)


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