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Chemical ID: 7452308

CCOc1ccccc1C2C(=C(c3ccc(cc3)OC(C)C)[O-])C(=O)C(=O)N2CCC[NH+](C)C

Chemical ID:

7452308

Name [?]:

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

SMILES [?]:

CCOc1ccccc1C2C(=C(c3ccc(cc3)OC(C)C)[O-])C(=O)C(=O)N2CCC[NH+](C)C

InChi [?]:

InChI=1/C27H34N2O5/c1-6-33-22-11-8-7-10-21(22)24-23(26(31)27(32)29(24)17-9-16-28(4)5)25(30)19-12-14-20(15-13-19)34-18(2)3/h7-8,10-15,18,24,30H,6,9,16-17H2,1-5H3

InChi Info:

AuxInfo=1/1/N:1,21,22,33,34,2,7,6,30,8,5,14,18,15,17,31,29,20,13,16,9,4,11,10,12,24,26,32,28,23,25,27,3,19/E:(2,3)(4,5)(12,13)(14,15)/rA:34cCCOCCCCCCCCCCCCCCCOCCCO-COCONCCCN+CC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;s20;s20;s12;s11;d24;s24;d26;s10s26;s28;s29;s30;s31;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄N₂O₅
All Atoms:	68
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.6727
Area:	683.399
Solvation:	-57.7577
Coulombic:	-19.2494

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	466.569
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.9
LogP (Chemaxon):	-0.53

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

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Chemical Mix	Source	External ID	Descriptor	Value