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Chemical ID: 5658022
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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