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Chemical ID: 5670037

CC[NH+](CC)CCCN1C(C(=C(c2ccc(cc2)OC)[O-])C(=O)C1=O)c3cccc(c3)Cl

Chemical ID:

5670037

Name [?]:

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

SMILES [?]:

CC[NH+](CC)CCCN1C(C(=C(c2ccc(cc2)OC)[O-])C(=O)C1=O)c3cccc(c3)Cl

InChi [?]:

InChI=1/C25H29ClN2O4/c1-4-27(5-2)14-7-15-28-22(18-8-6-9-19(26)16-18)21(24(30)25(28)31)23(29)17-10-12-20(32-3)13-11-17/h6,8-13,16,22,29H,4-5,7,14-15H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,5,20,2,4,28,7,27,29,14,18,15,17,6,8,31,13,26,30,16,11,10,12,22,24,32,3,9,21,23,25,19/E:(1,2)(4,5)(10,11)(12,13)/rA:32cCCN+CCCCCNCCCCCCCCCOCO-COCOCCCCCCCl/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;s12;s11;d22;s9s22;d24;s10;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉ClN₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.1903
Area:	643.849
Solvation:	-56.2865
Coulombic:	-11.6063

Bond Count [?]

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

Chemical Properties

Molecular Weight:	456.962
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.15
LogP (Chemaxon):	-0.55

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value