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Chemical ID: 5696567

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)OCC)[O-]

Chemical ID:

5696567

Name [?]:

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

SMILES [?]:

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)OCC)[O-]

InChi [?]:

InChI=1/C27H34N2O5/c1-5-18-34-22-14-10-20(11-15-22)25(30)23-24(19-8-12-21(13-9-19)33-6-2)29(27(32)26(23)31)17-7-16-28(3)4/h8-15,24,30H,5-7,16-18H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,33,23,24,2,32,20,26,30,7,9,27,29,6,10,21,19,3,25,8,28,5,12,13,11,17,15,22,14,34,18,16,31,4/E:(3,4)(8,9)(10,11)(12,13)(14,15)/rA:34cCCCOCCCCCCCCCNCOCOCCCN+CCCCCCCCOCCO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s22;s13;s25;d26;s27;d28;d25s29;s28;s31;s32;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-41.0061
Area:	710.614
Solvation:	-58.7714
Coulombic:	-18.2581

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	466.569
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.8
LogP (Chemaxon):	-0.52

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