3-ethyl-5-[(7-methylthieno[2,3-c]pyridin-6-ium-6-yl)methyl]-4H-pyrimidin-4-amine; naphthalene-1,5-disulfonate; hydrate

Systemtic Name: 3-ethyl-5-[(7-methylthieno[2,3-c]pyridin-6-ium-6-yl)methyl]-4H-pyrimidin-4-amine; naphthalene-1,5-disulfonate; hydrate Openeye Name: 3-ethyl-5-[(7-methylthieno[2,3-c]pyridin-6-ium-6-yl)methyl]-4H-pyrimidin-4-amine; naphthalene-1,5-disulfonate; hydrate CAS Name: 3-ethyl-5-[(7-methyl-6-thieno[2,3-c]pyridin-6-iumyl)methyl]-4H-pyrimidin-4-amine; naphthalene-1,5-disulfonate; hydrate IUPAC Name: 3-ethyl-5-[(7-methylthieno[2,3-c]pyridin-6-ium-6-yl)methyl]-4H-pyrimidin-4-amine; naphthalene-1,5-disulfonate; hydrate Traditional Name: [3-ethyl-5-[(7-methylthieno[2,3-c]pyridin-6-ium-6-yl)methyl]-4H-pyrimidin-4-yl]amine; naphthalene-1,5-disulfonate; hydrate Formula: C40H46N8O7S4 MolecularWeight: 879.10264

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=NC=C(C1N)C[N+]2=C(C3=C(C=C2)C=CS3)C.CCN1C=NC=C(C1N)C[N+]2=C(C3=C(C=C2)C=CS3)C.C1=CC2=C(C=CC=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-].O

Isomeric SMILES

CCN1C=NC=C(C1N)C[N+]2=C(C3=C(C=C2)C=CS3)C.CCN1C=NC=C(C1N)C[N+]2=C(C3=C(C=C2)C=CS3)C.C1=CC2=C(C=CC=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-].O

InChI

InChI=1S/2C15H19N4S.C10H8O6S2.H2O/c2*1-3-18-10-17-8-13(15(18)16)9-19-6-4-12-5-7-20-14(12)11(19)2;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;/h2*4-8,10,15H,3,9,16H2,1-2H3;1-6H,(H,11,12,13)(H,14,15,16);1H2/q2*+1;;/p-2