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Chemical ID: 5691835

C[NH+](C)CCCN1C(C(=C(c2ccc(c(c2)OC)OC)[O-])C(=O)C1=O)c3cccc(c3)Cl

Chemical ID:

5691835

Name [?]:

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

SMILES [?]:

C[NH+](C)CCCN1C(C(=C(c2ccc(c(c2)OC)OC)[O-])C(=O)C1=O)c3cccc(c3)Cl

InChi [?]:

InChI=1/C24H27ClN2O5/c1-26(2)11-6-12-27-21(15-7-5-8-17(25)13-15)20(23(29)24(27)30)22(28)16-9-10-18(31-3)19(14-16)32-4/h5,7-10,13-14,21,28H,6,11-12H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,3,20,18,28,5,27,29,12,13,4,6,31,16,26,11,30,14,15,9,8,10,22,24,32,2,7,21,23,25,19,17/E:(1,2)/rA:32cCN+CCCCNCCCCCCCCCOCOCO-COCOCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s10;s9;d22;s7s22;d24;s8;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇ClN₂O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-43.5102
Area:	630.982
Solvation:	-59.2847
Coulombic:	-17.9961

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	458.934
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.95
LogP (Chemaxon):	-1.39

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