ethanoic acid; 8-[[4-(1-oxa-4,8,12-triazacyclotetradec-8-ylmethyl)phenyl]methyl]-1-oxa-4,8,12-triazacyclotetradecane; bromide

Systemtic Name: ethanoic acid; 8-[[4-(1-oxa-4,8,12-triazacyclotetradec-8-ylmethyl)phenyl]methyl]-1-oxa-4,8,12-triazacyclotetradecane; bromide Openeye Name: acetic acid; 8-[[4-(1-oxa-4,8,12-triazacyclotetradec-8-ylmethyl)phenyl]methyl]-1-oxa-4,8,12-triazacyclotetradecane; bromide CAS Name: acetic acid; 8-[[4-(1-oxa-4,8,12-triazacyclotetradec-8-ylmethyl)phenyl]methyl]-1-oxa-4,8,12-triazacyclotetradecane; bromide IUPAC Name: acetic acid; 8-[[4-(1-oxa-4,8,12-triazacyclotetradec-8-ylmethyl)phenyl]methyl]-1-oxa-4,8,12-triazacyclotetradecane; bromide Traditional Name: acetic acid; 8-[4-(1-oxa-4,8,12-triazacyclotetradec-8-ylmethyl)benzyl]-1-oxa-4,8,12-triazacyclotetradecane; bromide Formula: C30H56BrN6O4- MolecularWeight: 644.70744

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)O.C1CNCCOCCNCCCN(C1)CC2=CC=C(C=C2)CN3CCCNCCOCCNCCC3.[Br-]

Isomeric SMILES

CC(=O)O.C1CNCCOCCNCCCN(C1)CC2=CC=C(C=C2)CN3CCCNCCOCCNCCC3.[Br-]

InChI

InChI=1S/C28H52N6O2.C2H4O2.BrH/c1-9-29-13-21-35-22-14-30-10-2-18-33(17-1)25-27-5-7-28(8-6-27)26-34-19-3-11-31-15-23-36-24-16-32-12-4-20-34;1-2(3)4;/h5-8,29-32H,1-4,9-26H2;1H3,(H,3,4);1H/p-1