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Chemical ID: 6046068

CC1=C(C(C(=C(N1)C)C(=O)OCC=Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OCCOC

Chemical ID:

6046068

Name [?]:

cinnamyl 2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

SMILES [?]:

CC1=C(C(C(=C(N1)C)C(=O)OCC=Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OCCOC

InChi [?]:

InChI=1/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3

InChi Info:

AuxInfo=1/0/N:8,1,36,18,17,19,23,13,16,20,14,22,24,12,34,33,26,6,2,15,21,25,5,3,4,9,30,7,27,10,31,28,29,35,11,32/E:(5,6)(9,10)(32,33)/CRV:29.5/rA:36cCCCCCCNCCOOCCCCCCCCCCCCCCCN+OO-COOCCOC/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;d9;s9;s11;s12;w13;s14;s15;d16;s17;d18;d15s19;s4;s21;d22;s23;d24;d21s25;s25;d27;s27;s3;d30;s30;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₂O₇
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	7.49028
Area:	694.764
Solvation:	-9.87881
Coulombic:	-71.6621

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	12
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	492.521
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	4.37
LogP (Chemaxon):	2.39

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

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

Chemical Mix	Source	External ID	Descriptor	Value