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Chemical ID: 6475007

CC1=C(C(C(=C(N1)C)C(=O)OCCSC)c2ccccc2[N+](=O)[O-])C(=O)OCCSC

Chemical ID:

6475007

Name [?]:

bis(2-methylsulfanylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

SMILES [?]:

CC1=C(C(C(=C(N1)C)C(=O)OCCSC)c2ccccc2[N+](=O)[O-])C(=O)OCCSC

InChi [?]:

InChI=1/C21H26N2O6S2/c1-13-17(20(24)28-9-11-30-3)19(15-7-5-6-8-16(15)23(26)27)18(14(2)22-13)21(25)29-10-12-31-4/h5-8,19,22H,9-12H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,8,31,15,18,19,17,20,28,12,29,13,2,6,16,21,3,5,4,25,9,7,22,26,10,23,24,27,11,30,14/E:(1,2)(3,4)(9,10)(11,12)(13,14)(17,18)(20,21)(24,25)(26,27)(28,29)(30,31)/CRV:23.5/rA:31nCCCCCCNCCOOCCSCCCCCCCN+OO-COOCCSC/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;d9;s9;s11;s12;s13;s14;s4;s16;d17;s18;d19;d16s20;s21;d22;s22;s3;d25;s25;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₆N₂O₆S₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	9.03034
Area:	668.098
Solvation:	-7.67212
Coulombic:	-64.2978

Bond Count [?]

All:	32
Single:	24
Double:	8
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	466.573
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.32
LogP (Chemaxon):	1.58

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value