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Chemical ID: 7450578
Chemical ID:
7450578
Name [?]:
(4-benzyloxyphenyl)-[1-(2-diethylammonioethyl)-4,5-dioxo-2-(3-pyridyl)pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OCc3ccccc3)[O-])C(=O)C1=O)c4cccnc4
InChi [?]:
InChI=1/C29H31N3O4/c1-3-31(4-2)17-18-32-26(23-11-8-16-30-19-23)25(28(34)29(32)35)27(33)22-12-14-24(15-13-22)36-20-21-9-6-5-7-10-21/h5-16,19,26,33H,3-4,17-18,20H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,5,2,4,23,22,24,33,21,25,32,13,17,14,16,34,6,7,36,19,20,12,31,15,10,9,11,27,29,35,3,8,26,28,30,18/E:(1,2)(3,4)(6,7)(9,10)(12,13)(14,15)/rA:36cCCN+CCCCNCCCCCCCCCOCCCCCCCO-COCOCCCCNC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;d21;s22;d23;d20s24;s11;s10;d27;s8s27;d29;s9;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H31N3O4 |
All Atoms: | 67 |
Heavy Atoms: | 36 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | -37.4773 |
Area: | 709.356 |
Solvation: | -55.2112 |
Coulombic: | -17.4631 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 10 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.63 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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