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Chemical ID: 5658022

COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4)N(=O)=O)[O-]

Chemical ID:

5658022

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4)N(=O)=O)[O-]

InChi [?]:

InChI=1/C24H25N3O7/c1-33-19-8-4-17(5-9-19)22(28)20-21(16-2-6-18(7-3-16)27(31)32)26(24(30)23(20)29)11-10-25-12-14-34-15-13-25/h2-9,21,28H,10-15H2,1H3

InChi Info:

AuxInfo=1/1/N:1,26,30,5,7,27,29,4,8,18,17,20,24,21,23,25,6,28,3,10,11,9,15,13,19,12,31,34,16,14,32,33,2,22/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(31,32)/CRV:27.5/rA:34cCOCCCCCCCCCNCOCOCCN+CCOCCCCCCCCNOOO-/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;s28;d31;d31;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₅N₃O₇
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-47.1714
Area:	655.652
Solvation:	-63.5627
Coulombic:	-27.0611

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	467.471
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	1.82
LogP (Chemaxon):	-0.2

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value