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Chemical ID: 7453430

CC[NH+](CC)CCCN1C(C(=C(c2ccc3c(c2)OCCO3)[O-])C(=O)C1=O)c4cccc(c4)Cl

Chemical ID:

7453430

Name [?]:

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

SMILES [?]:

CC[NH+](CC)CCCN1C(C(=C(c2ccc3c(c2)OCCO3)[O-])C(=O)C1=O)c4cccc(c4)Cl

InChi [?]:

InChI=1/C26H29ClN2O5/c1-3-28(4-2)11-6-12-29-23(17-7-5-8-19(27)15-17)22(25(31)26(29)32)24(30)18-9-10-20-21(16-18)34-14-13-33-20/h5,7-10,15-16,23,30H,3-4,6,11-14H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,5,2,4,30,7,29,31,14,15,6,8,21,20,33,18,28,13,32,16,17,11,10,12,24,26,34,3,9,23,25,27,22,19/E:(1,2)(3,4)/rA:34cCCN+CCCCCNCCCCCCCCCOCCOO-COCOCCCCCCCl/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s20;s16s21;s12;s11;d24;s9s24;d26;s10;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉ClN₂O₅
All Atoms:	63
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.2396
Area:	659.869
Solvation:	-56.7363
Coulombic:	-20.3967

Bond Count [?]

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

Chemical Properties

Molecular Weight:	484.972
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.85
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