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Chemical ID: 7205648

c1cc(ccc1C[NH+]2CCN(CC2)S(=O)(=O)c3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

7205648

Name [?]:

1-[(4-nitrophenyl)methyl]-4-(4-nitrophenyl)sulfonyl-2,3,5,6-tetrahydropyrazine

SMILES [?]:

c1cc(ccc1C[NH+]2CCN(CC2)S(=O)(=O)c3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C17H18N4O6S/c22-20(23)15-3-1-14(2-4-15)13-18-9-11-19(12-10-18)28(26,27)17-7-5-16(6-8-17)21(24)25/h1-8H,9-13H2/p+1

InChi Info:

AuxInfo=1/1/N:1,5,2,4,19,21,18,22,9,13,10,12,7,6,3,20,17,8,11,26,23,27,28,24,25,15,16,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(22,23)(24,25)(26,27)/CRV:20.5,21.5,28.6/rA:28nCCCCCCCN+CCNCCSOOCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s8s12;s11;d14;d14;s14;s17;d18;s19;d20;d17s21;s20;d23;s23;s3;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉N₄O₆S+
All Atoms:	47
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	-36.9069
Area:	602.849
Solvation:	-51.9782
Coulombic:	10.6627

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	407.422
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	2.0
LogP (Chemaxon):	2.66

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value