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Chemical ID: 5667284

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2C)OC)[O-])C(=O)C1=O)c3cccc(c3)Oc4ccccc4

Chemical ID:

5667284

Name [?]:

[1-(2-diethylammonioethyl)-4,5-dioxo-2-(3-phenoxyphenyl)-pyrrolidin-3-ylidene]-(4-methoxy-2-methyl-phenyl)-methanolate

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2C)OC)[O-])C(=O)C1=O)c3cccc(c3)Oc4ccccc4

InChi [?]:

InChI=1/C31H34N2O5/c1-5-32(6-2)17-18-33-28(22-11-10-14-25(20-22)38-23-12-8-7-9-13-23)27(30(35)31(33)36)29(34)26-16-15-24(37-4)19-21(26)3/h7-16,19-20,28,34H,5-6,17-18H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,5,18,20,2,4,36,35,37,28,27,34,38,29,14,13,6,7,16,31,17,26,33,15,30,12,10,9,11,22,24,3,8,21,23,25,19,32/E:(1,2)(5,6)(8,9)(12,13)/rA:38cCCN+CCCCNCCCCCCCCCCOCO-COCOCCCCCCOCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s17;s15;s19;s11;s10;d22;s8s22;d24;s9;s26;d27;s28;d29;d26s30;s30;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₄N₂O₅
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	-37.3259
Area:	701.376
Solvation:	-54.8603
Coulombic:	-20.0986

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	514.612
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.09
LogP (Chemaxon):	1.41

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