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1-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazacyclotetradecane

1-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazacyclotetradecane

Systemtic Name:1-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazacyclotetradecane
Openeye Name:1-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazacyclotetradecane
CAS Name:1-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazacyclotetradecane
IUPAC Name:1-[(4-isothiocyanatophenyl)methyl]-1,4,8,11-tetrazacyclotetradecane
Traditional Name:1-(4-isothiocyanatobenzyl)-1,4,8,11-tetrazacyclotetradecane
Formula: C18H29N5S
MolecularWeight: 347.52136
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Descriptors Computed from Structure

Canonical SMILES:

C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)N=C=S


Isomeric SMILES

C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)N=C=S


InChI

InChI=1S/C18H29N5S/c24-16-22-18-5-3-17(4-6-18)15-23-13-2-9-20-11-10-19-7-1-8-21-12-14-23/h3-6,19-21H,1-2,7-15H2


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