(E)-but-2-enedioic acid; N-[(3R)-1-ethylazepan-3-yl]-6-methoxy-2H-benzotriazole-5-carboxamide; hydrate

Systemtic Name: (E)-but-2-enedioic acid; N-[(3R)-1-ethylazepan-3-yl]-6-methoxy-2H-benzotriazole-5-carboxamide; hydrate Openeye Name: N-[(3R)-1-ethylazepan-3-yl]-6-methoxy-2H-benzotriazole-5-carboxamide; fumaric acid; hydrate CAS Name: (E)-2-butenedioic acid; N-[(3R)-1-ethyl-3-azepanyl]-6-methoxy-2H-benzotriazole-5-carboxamide; hydrate IUPAC Name: (E)-but-2-enedioic acid; N-[(3R)-1-ethylazepan-3-yl]-6-methoxy-2H-benzotriazole-5-carboxamide; hydrate Traditional Name: N-[(3R)-1-ethylazepan-3-yl]-6-methoxy-2H-benzotriazole-5-carboxamide; fumaric acid; hydrate Formula: C20H29N5O7 MolecularWeight: 451.47356

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCCCC(C1)NC(=O)C2=CC3=NNN=C3C=C2OC.C(=CC(=O)O)C(=O)O.O

Isomeric SMILES

CCN1CCCC[C@H](C1)NC(=O)C2=CC3=NNN=C3C=C2OC.C(=C/C(=O)O)\C(=O)O.O

InChI

InChI=1S/C16H23N5O2.C4H4O4.H2O/c1-3-21-7-5-4-6-11(10-21)17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2;5-3(6)1-2-4(7)8;/h8-9,11H,3-7,10H2,1-2H3,(H,17,22)(H,18,19,20);1-2H,(H,5,6)(H,7,8);1H2/b;2-1+;/t11-;;/m1../s1