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Chemical ID: 7131200

Cc1ccc(cc1)S(=O)(=O)N2CC[NH+](CC2)Cc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

7131200

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)N2CC[NH+](CC2)Cc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H21N3O4S/c1-15-2-8-18(9-3-15)26(24,25)20-12-10-19(11-13-20)14-16-4-6-17(7-5-16)21(22)23/h2-9H,10-14H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,7,19,23,20,22,4,6,13,15,12,16,17,2,18,21,5,14,11,24,25,26,9,10,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)(24,25)/CRV:21.5,26.6/rA:26nCCCCCCCSOONCCN+CCCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;s11s15;s14;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₂N₃O₄S+
All Atoms:	48
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	-27.7345
Area:	578.559
Solvation:	-42.1985
Coulombic:	15.8861

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	376.451
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.67
LogP (Chemaxon):	3.17

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