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Chemical ID: 5672241

COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccccc4Cl)[O-]

Chemical ID:

5672241

Name [?]:

[2-(2-chlorophenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-pyrrolidin-3-ylidene]-(4-methoxyphenyl)-methanolate

SMILES [?]:

COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccccc4Cl)[O-]

InChi [?]:

InChI=1/C24H25ClN2O5/c1-31-17-8-6-16(7-9-17)22(28)20-21(18-4-2-3-5-19(18)25)27(24(30)23(20)29)11-10-26-12-14-32-15-13-26/h2-9,21,28H,10-15H2,1H3

InChi Info:

AuxInfo=1/1/N:1,27,28,26,29,5,7,4,8,18,17,20,24,21,23,6,3,25,30,10,11,9,15,13,31,19,12,32,16,14,2,22/E:(6,7)(8,9)(12,13)(14,15)/rA:32cCOCCCCCCCCCNCOCOCCN+CCOCCCCCCCCClO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;s12;d13;s10s13;d15;s12;s17;s18;s19;s20;s21;s22;s19s23;s11;s25;d26;s27;d28;d25s29;s30;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₅ClN₂O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.9096
Area:	616.607
Solvation:	-56.3248
Coulombic:	-18.2862

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	456.918
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.55
LogP (Chemaxon):	0.46

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