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Chemical ID: 5701913

CCCOc1cccc(c1)C2C(=C(c3ccc(cc3)OCC)[O-])C(=O)C(=O)N2CC[NH+](CC)CC

Chemical ID:

5701913

Name [?]:

[1-(2-diethylammonioethyl)-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)N2CC[NH+](CC)CC

InChi [?]:

InChI=1/C28H36N2O5/c1-5-18-35-23-11-9-10-21(19-23)25-24(26(31)20-12-14-22(15-13-20)34-8-4)27(32)28(33)30(25)17-16-29(6-2)7-3/h9-15,19,25,31H,5-8,16-18H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,33,35,22,2,32,34,21,7,8,6,15,19,16,18,30,29,3,10,14,9,17,5,12,11,13,24,26,31,28,23,25,27,20,4/E:(2,3)(6,7)(12,13)(14,15)/rA:35cCCCOCCCCCCCCCCCCCCCOCCO-COCONCCN+CCCC/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;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₆N₂O₅
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-37.8762
Area:	731.008
Solvation:	-56.1514
Coulombic:	-19.2334

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	480.596
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.29
LogP (Chemaxon):	0.4

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