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Chemical ID: 7205700
Chemical ID:
7205700
Name [?]:
3-hydroxy-4-(2-methyl-4-propoxy-benzoyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5-(p-tolyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C)CC[NH+]4CCOCC4)O
InChi [?]:
InChI=1/C28H34N2O5/c1-4-15-35-22-9-10-23(20(3)18-22)26(31)24-25(21-7-5-19(2)6-8-21)30(28(33)27(24)32)12-11-29-13-16-34-17-14-29/h5-10,18,25,32H,4,11-17H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,26,11,2,22,24,21,25,6,7,28,27,30,34,3,31,33,10,23,9,20,5,8,14,19,12,15,16,29,18,13,35,17,32,4/E:(5,6)(7,8)(13,14)(16,17)/rA:35cCCCOCCCCCCCCOCCCONCCCCCCCCCCN+CCOCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s8;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;s28;s29;s30;s31;s32;s29s33;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35N2O5+ |
All Atoms: | 70 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.9985 |
Area: | 700.625 |
Solvation: | -38.5141 |
Coulombic: | -24.9972 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 479.588 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.22 |
LogP (Chemaxon): | 2.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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