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Chemical ID: 7448632

CCCOc1ccc(cc1)C2C(=C(c3ccc4c(c3)OCCO4)[O-])C(=O)C(=O)N2CC[NH+](C)C

Chemical ID:

7448632

Name [?]:

[1-(2-dimethylammonioethyl)-4,5-dioxo-2-(4-propoxyphenyl)-pyrrolidin-3-ylidene]-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)methanolate

SMILES [?]:

CCCOc1ccc(cc1)C2C(=C(c3ccc4c(c3)OCCO4)[O-])C(=O)C(=O)N2CC[NH+](C)C

InChi [?]:

InChI=1/C26H30N2O6/c1-4-13-32-19-8-5-17(6-9-19)23-22(25(30)26(31)28(23)12-11-27(2)3)24(29)18-7-10-20-21(16-18)34-15-14-33-20/h5-10,16,23,29H,4,11-15H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,33,34,2,7,9,15,6,10,16,31,30,3,22,21,19,8,14,5,17,18,12,11,13,25,27,32,29,24,26,28,4,23,20/E:(2,3)(5,6)(8,9)/rA:34cCCCOCCCCCCCCCCCCCCCOCCOO-COCONCCN+CC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s21;s17s22;s13;s12;d25;s25;d27;s11s27;s29;s30;s31;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₀N₂O₆
All Atoms:	64
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-41.9974
Area:	684.56
Solvation:	-59.1113
Coulombic:	-26.3798

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	466.526
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.72
LogP (Chemaxon):	-1.02

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