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Chemical ID: 7444684
Chemical ID:
7444684
Name [?]:
[1-(2-dimethylammonioethyl)-4,5-dioxo-2-(4-pyridyl)pyrrolidin-3-ylidene]-(4-isobutoxyphenyl)-methanolate
SMILES [?]:
CC(C)COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccncc3)[O-]
InChi [?]:
InChI=1/C24H29N3O4/c1-16(2)15-31-19-7-5-18(6-8-19)22(28)20-21(17-9-11-25-12-10-17)27(14-13-26(3)4)24(30)23(20)29/h5-12,16,21,28H,13-15H2,1-4H3
InChi Info:
AuxInfo=1/1/N:1,3,23,24,8,10,7,11,26,30,27,29,21,20,4,2,25,9,6,13,14,12,18,16,28,22,15,31,19,17,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:31cCCCCOCCCCCCCCCNCOCOCCN+CCCCCNCCO-/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s22;s14;s25;d26;s27;d28;d25s29;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29N3O4 |
All Atoms: | 60 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -40.7266 |
Area: | 636.354 |
Solvation: | -56.6354 |
Coulombic: | -15.3812 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 423.505 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.15 |
LogP (Chemaxon): | -1.0 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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