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Chemical ID: 5324928
Chemical ID:
5324928
Name [?]:
3-(1,3-dioxoisoindolin-2-yl)propyl-[6-[3-(1,3-dioxoisoindolin-2-yl)propyl-dimethyl-ammonio]hexyl]-dimethyl-ammonium
SMILES [?]:
C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN3C(=O)c4ccccc4C3=O
InChi [?]:
InChI=1/C32H44N4O4/c1-35(2,23-13-19-33-29(37)25-15-7-8-16-26(25)30(33)38)21-11-5-6-12-22-36(3,4)24-14-20-34-31(39)27-17-9-10-18-28(27)32(34)40/h7-10,15-18H,5-6,11-14,19-24H2,1-4H3/q+2
InChi Info:
AuxInfo=1/0/N:1,3,11,12,6,7,35,36,21,22,5,8,28,14,34,37,20,23,29,15,4,9,27,13,33,38,19,24,31,39,17,25,30,16,2,10,32,40,18,26/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26,27,28)(29,30,31,32)(33,34)(35,36)(37,38,39,40)/CRV:35+1,36+1/rA:40nCN+CCCCCCCN+CCCCCNCOCCCCCCCOCCCNCOCCCCCCCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s10;s10;s13;s14;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s16s24;d25;s2;s27;s28;s29;s30;d31;s31;s33;d34;s35;d36;d33s37;s30s38;d39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H44N4O4+2 |
All Atoms: | 40 |
Heavy Atoms: | 40 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -55.0798 |
Area: | 877.158 |
Solvation: | -77.0088 |
Coulombic: | 12.5029 |
Bond Count [?]
All: | 43 |
Single: | 33 |
Double: | 10 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 548.716 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 1.37 |
LogP (Chemaxon): | -6.72 |
Name Annotations
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Descriptor Annotations
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