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heptyl carbamimidothioate; 2,4,6-trinitrophenol

heptyl carbamimidothioate; 2,4,6-trinitrophenol

Systemtic Name:heptyl carbamimidothioate; 2,4,6-trinitrophenol
Openeye Name:2-heptylisothiourea; picric acid
CAS Name:carbamimidothioic acid heptyl ester; 2,4,6-trinitrophenol
IUPAC Name:heptyl carbamimidothioate; 2,4,6-trinitrophenol
Traditional Name:2-heptylisothiourea; picric acid
Formula: C14H21N5O7S
MolecularWeight: 403.41084
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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCSC(=N)N.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]


Isomeric SMILES

CCCCCCCSC(=N)N.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]


InChI

InChI=1S/C8H18N2S.C6H3N3O7/c1-2-3-4-5-6-7-11-8(9)10;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-7H2,1H3,(H3,9,10);1-2,10H


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