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Chemical ID: 6503378
Chemical ID:
6503378
Name [?]:
trimethyl-[3-(3-oxobutanoyl-(3-trimethylammoniopropyl)amino)propyl]ammonium
SMILES [?]:
CC(=O)CC(=O)N(CCC[N+](C)(C)C)CCC[N+](C)(C)C
InChi [?]:
InChI=1/C16H35N3O2/c1-15(20)14-16(21)17(10-8-12-18(2,3)4)11-9-13-19(5,6)7/h8-14H2,1-7H3/q+2
InChi Info:
AuxInfo=1/0/N:1,12,13,14,19,20,21,9,16,8,15,10,17,4,2,5,7,11,18,3,6/E:(2,3,4,5,6,7)(8,9)(10,11)(12,13)(18,19)/CRV:18+1,19+1/rA:21nCCOCCONCCCN+CCCCCCN+CCC/rB:s1;d2;s2;s4;d5;s5;s7;s8;s9;s10;s11;s11;s11;s7;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H35N3O2+2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -67.5542 |
Area: | 555.383 |
Solvation: | -81.4387 |
Coulombic: | 51.0698 |
Bond Count [?]
All: | 20 |
Single: | 18 |
Double: | 2 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 301.468 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | -2.23 |
LogP (Chemaxon): | -9.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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