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Chemical ID: 4970453
Chemical ID:
4970453
Name [?]:
diethyl-methyl-[2-(1-methyl-1-azoniacyclohept-1-yl)ethyl]ammonium
SMILES [?]:
CC[N+](C)(CC)CC[N+]1(CCCCCC1)C
InChi [?]:
InChI=1/C14H32N2/c1-5-15(3,6-2)13-14-16(4)11-9-7-8-10-12-16/h5-14H2,1-4H3/q+2
InChi Info:
AuxInfo=1/0/N:1,6,4,16,2,5,12,13,11,14,10,15,7,8,3,9/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:15+1,16+1/rA:16nCCN+CCCCCN+CCCCCCC/rB:s1;s2;s3;s3;s5;s3;s7;s8;s9;s10;s11;s12;s13;s9s14;s9;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H32N2+2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -80.1641 |
Area: | 415.819 |
Solvation: | -90.5596 |
Coulombic: | 89.4226 |
Bond Count [?]
All: | 16 |
Single: | 16 |
Double: | 0 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 228.417 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | -0.56 |
LogP (Chemaxon): | -7.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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