4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(pyridin-1-ium-1-ylmethyl)phenoxy]propyl]butanamide

Systemtic Name: 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(pyridin-1-ium-1-ylmethyl)phenoxy]propyl]butanamide Openeye Name: 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(pyridin-1-ium-1-ylmethyl)phenoxy]propyl]butanamide CAS Name: 4-[[(1,3-benzodioxol-5-ylamino)-sulfanylidenemethyl]amino]-N-[3-[3-(1-pyridin-1-iumylmethyl)phenoxy]propyl]butanamide IUPAC Name: 4-(1,3-benzodioxol-5-ylcarbamothioylamino)-N-[3-[3-(pyridin-1-ium-1-ylmethyl)phenoxy]propyl]butanamide Traditional Name: 4-(1,3-benzodioxol-5-ylthiocarbamoylamino)-N-[3-[3-(pyridin-1-ium-1-ylmethyl)phenoxy]propyl]butyramide Formula: C27H31N4O4S+ MolecularWeight: 507.62444

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)NC(=S)NCCCC(=O)NCCCOC3=CC=CC(=C3)C[N+]4=CC=CC=C4

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)NC(=S)NCCCC(=O)NCCCOC3=CC=CC(=C3)C[N+]4=CC=CC=C4

InChI

InChI=1S/C27H30N4O4S/c32-26(9-5-12-29-27(36)30-22-10-11-24-25(18-22)35-20-34-24)28-13-6-16-33-23-8-4-7-21(17-23)19-31-14-2-1-3-15-31/h1-4,7-8,10-11,14-15,17-18H,5-6,9,12-13,16,19-20H2,(H2-,28,29,30,32,36)/p+1