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Chemical ID: 5679379

CCCOc1cccc(c1)C2C(=C(c3ccc(cc3)OCC)[O-])C(=O)C(=O)N2CCC[NH+](C)C

Chemical ID:

5679379

Name [?]:

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

SMILES [?]:

CCCOc1cccc(c1)C2C(=C(c3ccc(cc3)OCC)[O-])C(=O)C(=O)N2CCC[NH+](C)C

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,22,33,34,2,21,7,30,8,6,15,19,16,18,31,29,3,10,14,9,17,5,12,11,13,24,26,32,28,23,25,27,20,4/E:(3,4)(11,12)(13,14)/rA:34cCCCOCCCCCCCCCCCCCCCOCCO-COCONCCCN+CC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;s13;s12;d24;s24;d26;s11s26;s28;s29;s30;s31;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-42.29
Area:	712.592
Solvation:	-60.1048
Coulombic:	-16.9501

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