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Chemical ID: 6405933
Chemical ID:
6405933
Name [?]:
trimethyl-[2-[3-(2-trimethylammonioethylcarbamoyl)propanoylamino]ethyl]ammonium
SMILES [?]:
C[N+](C)(C)CCNC(=O)CCC(=O)NCC[N+](C)(C)C
InChi [?]:
InChI=1/C14H30N4O2/c1-17(2,3)11-9-15-13(19)7-8-14(20)16-10-12-18(4,5)6/h7-12H2,1-6H3/p+2
InChi Info:
AuxInfo=1/5/N:1,3,4,18,19,20,10,11,6,15,5,16,8,12,7,14,2,17,9,13/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:17+1,18+1,19-1,20-1/rA:20nCN+CCCCNCOCCCONCCN+CCC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s8;s10;s11;d12;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H32N4O2+2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -59.5084 |
Area: | 543.959 |
Solvation: | -73.1074 |
Coulombic: | 25.1487 |
Bond Count [?]
All: | 19 |
Single: | 17 |
Double: | 2 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 288.43 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | -3.97 |
LogP (Chemaxon): | -10.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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