Chemical ID: 7136110

C[NH+](C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(cc3)N(C)C
Chemical ID:
7136110
Name [?]:
3-[2-(4-dimethylaminophenyl)-4-hydroxy-3-(4-methoxybenzoyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(cc3)N(C)C
InChi [?]:
InChI=1/C25H31N3O4/c1-26(2)15-6-16-28-22(17-7-11-19(12-8-17)27(3)4)21(24(30)25(28)31)23(29)18-9-13-20(32-5)14-10-18/h7-14,22,30H,6,15-16H2,1-5H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,31,32,23,5,25,29,17,21,26,28,18,20,4,6,24,16,27,19,9,8,14,10,11,2,30,7,15,13,12,22/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/rA:32cCN+CCCCNCCCCOOCOCCCCCCOCCCCCCCNCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s8;s24;d25;s26;d27;d24s28;s27;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H32N3O4+
All Atoms:64
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:-20.1059
Area:684.837
Solvation:-37.2269
Coulombic:-25.9748
Bond Count [?]
All:34
Single:25
Double:9
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:438.539
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:3.53
LogP (Chemaxon):-0.55

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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