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Chemical ID: 4957939
Chemical ID:
4957939
Name [?]:
4-[8-(1,1-dimethyl-3,4,5,6-tetrahydro-2H-pyridin-4-yl)octyl]-1,1-dimethyl-3,4,5,6-tetrahydro-2H-pyridine
SMILES [?]:
C[N+]1(CCC(CC1)CCCCCCCCC2CC[N+](CC2)(C)C)C
InChi [?]:
InChI=1/C22H46N2/c1-23(2)17-13-21(14-18-23)11-9-7-5-6-8-10-12-22-15-19-24(3,4)20-16-22/h21-22H,5-20H2,1-4H3/q+2
InChi Info:
AuxInfo=1/0/N:1,24,22,23,11,12,10,13,9,14,8,15,4,6,17,21,3,7,18,20,5,16,2,19/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)/CRV:23+1,24+1/rA:24nCN+CCCCCCCCCCCCCCCCN+CCCCC/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s16s20;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H46N2+2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -49.9186 |
Area: | 616.433 |
Solvation: | -65.3294 |
Coulombic: | 54.5057 |
Bond Count [?]
All: | 25 |
Single: | 25 |
Double: | 0 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 338.614 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.4 |
LogP (Chemaxon): | -4.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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