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Chemical ID: 5677947

CCOc1ccccc1C2C(=C(c3ccc(c(c3)C)OCC(C)C)[O-])C(=O)C(=O)N2CCC[NH+](C)C

Chemical ID:

5677947

Name [?]:

[1-(3-dimethylammoniopropyl)-2-(2-ethoxyphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-isobutoxy-3-methyl-phenyl)-methanolate

SMILES [?]:

CCOc1ccccc1C2C(=C(c3ccc(c(c3)C)OCC(C)C)[O-])C(=O)C(=O)N2CCC[NH+](C)C

InChi [?]:

InChI=1/C29H38N2O5/c1-7-35-24-12-9-8-11-22(24)26-25(28(33)29(34)31(26)16-10-15-30(5)6)27(32)21-13-14-23(20(4)17-21)36-18-19(2)3/h8-9,11-14,17,19,26,32H,7,10,15-16,18H2,1-6H3

InChi Info:

AuxInfo=1/1/N:1,23,24,19,35,36,2,7,6,32,8,5,14,15,33,31,18,21,22,17,13,9,16,4,11,10,12,26,28,34,30,25,27,29,3,20/E:(2,3)(5,6)/rA:36cCCOCCCCCCCCCCCCCCCCOCCCCO-COCONCCCN+CC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s17;s16;s20;s21;s22;s22;s12;s11;d26;s26;d28;s10s28;s30;s31;s32;s33;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₈N₂O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.1907
Area:	727.44
Solvation:	-58.3767
Coulombic:	-18.8323

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	494.622
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.32
LogP (Chemaxon):	0.47

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