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Chemical ID: 5674701

C[NH+](C)CCCN1C(C(=C(c2ccc(c(c2)OC)OC)[O-])C(=O)C1=O)c3ccc(cc3)Cl

Chemical ID:

5674701

Name [?]:

[2-(4-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)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C24H27ClN2O5/c1-26(2)12-5-13-27-21(15-6-9-17(25)10-7-15)20(23(29)24(27)30)22(28)16-8-11-18(31-3)19(14-16)32-4/h6-11,14,21,28H,5,12-13H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,3,20,18,5,27,31,12,28,30,13,4,6,16,26,11,29,14,15,9,8,10,22,24,32,2,7,21,23,25,19,17/E:(1,2)(6,7)(9,10)/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;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-42.9872
Area:	645.803
Solvation:	-59.1322
Coulombic:	-18.3446

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