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Chemical ID: 5671155

CC[NH+](CC)CCCN1C(C(=C(c2cccc(c2)OC)[O-])C(=O)C1=O)c3ccc(cc3)Cl

Chemical ID:

5671155

Name [?]:

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

SMILES [?]:

CC[NH+](CC)CCCN1C(C(=C(c2cccc(c2)OC)[O-])C(=O)C1=O)c3ccc(cc3)Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,5,20,2,4,15,7,14,16,27,31,28,30,6,8,18,26,13,29,17,11,10,12,22,24,32,3,9,21,23,25,19/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;s17;s19;s12;s11;d22;s9s22;d24;s10;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-40.7603
Area:	652.213
Solvation:	-57.0657
Coulombic:	-10.8951

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):	-0.6

Name Annotations

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

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