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Chemical ID: 7134984

c1ccc2cc(ccc2c1)S(=O)(=O)N3CC[NH+](CC3)Cc4ccc(cc4)[N+](=O)[O-]

Chemical ID:

7134984

Name [?]:

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

SMILES [?]:

c1ccc2cc(ccc2c1)S(=O)(=O)N3CC[NH+](CC3)Cc4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H21N3O4S/c25-24(26)20-8-5-17(6-9-20)16-22-11-13-23(14-12-22)29(27,28)21-10-7-18-3-1-2-4-19(18)15-21/h1-10,15H,11-14,16H2/p+1

InChi Info:

AuxInfo=1/1/N:1,2,10,3,22,26,8,23,25,7,16,18,15,19,5,20,21,9,4,24,6,17,14,27,28,29,12,13,11/E:(5,6)(8,9)(11,12)(13,14)(25,26)(27,28)/CRV:24.5,29.6/rA:29nCCCCCCCCCCSOONCCN+CCCCCCCCCN+OO-/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;d11;d11;s11;s14;s15;s16;s17;s14s18;s17;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₃O₄S+
All Atoms:	51
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	-26.982
Area:	618.006
Solvation:	-42.4322
Coulombic:	15.1838

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	412.483
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.5
LogP (Chemaxon):	3.71

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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