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Chemical ID: 6487688

CC1=C(C(C(=C(N1)C)C(=O)OCCc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OCCc4ccccc4

Chemical ID:

6487688

Name [?]:

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

SMILES [?]:

CC1=C(C(C(=C(N1)C)C(=O)OCCc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OCCc4ccccc4

InChi [?]:

InChI=1/C31H30N2O6/c1-21-27(30(34)38-18-16-23-10-5-3-6-11-23)29(25-14-9-15-26(20-25)33(36)37)28(22(2)32-21)31(35)39-19-17-24-12-7-4-8-13-24/h3-15,20,29,32H,16-19H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,37,17,36,38,16,18,22,35,39,15,19,21,23,33,13,32,12,25,2,6,34,14,20,24,3,5,4,29,9,7,26,30,10,27,28,31,11/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(16,17)(18,19)(21,22)(23,24)(27,28)(30,31)(34,35)(36,37)(38,39)/CRV:33.5/rA:39nCCCCCCNCCOOCCCCCCCCCCCCCCN+OO-COOCCCCCCCC/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;d9;s9;s11;s12;s13;s14;d15;s16;d17;d14s18;s4;s20;d21;s22;d23;d20s24;s24;d26;s26;s3;d29;s29;s31;s32;s33;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₀N₂O₆
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2679
Area:	776.918
Solvation:	-8.15505
Coulombic:	-65.74

Bond Count [?]

All:	42
Single:	28
Double:	14
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	526.58
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.99
LogP (Chemaxon):	4.3

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value