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Chemical ID: 5656049

Cc1ccc(cc1)C2C(=C(c3ccc(cc3C)OCc4ccccc4)[O-])C(=O)C(=O)N2CCC[NH+](C)C

Chemical ID:

5656049

Name [?]:

(4-benzyloxy-2-methyl-phenyl)-[1-(3-dimethylammoniopropyl)-4,5-dioxo-2-(p-tolyl)pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

Cc1ccc(cc1)C2C(=C(c3ccc(cc3C)OCc4ccccc4)[O-])C(=O)C(=O)N2CCC[NH+](C)C

InChi [?]:

InChI=1/C31H34N2O4/c1-21-11-13-24(14-12-21)28-27(30(35)31(36)33(28)18-8-17-32(3)4)29(34)26-16-15-25(19-22(26)2)37-20-23-9-6-5-7-10-23/h5-7,9-16,19,28,34H,8,17-18,20H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,17,36,37,23,22,24,33,21,25,3,7,4,6,13,12,34,32,15,19,2,16,20,5,14,11,9,8,10,27,29,35,31,26,28,30,18/E:(3,4)(6,7)(9,10)(11,12)(13,14)/rA:37cCCCCCCCCCCCCCCCCCOCCCCCCCO-COCONCCCN+CC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;w9;s10;s11;d12;s13;d14;d11s15;s16;s14;s18;s19;s20;d21;s22;d23;d20s24;s10;s9;d27;s27;d29;s8s29;s31;s32;s33;s34;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₄N₂O₄
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.3192
Area:	757.907
Solvation:	-59.2669
Coulombic:	-10.4082

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	498.613
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.26
LogP (Chemaxon):	1.46

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value