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Chemical ID: 7118784
Chemical ID:
7118784
Name [?]:
(2-bromo-4,5-dimethoxy-phenyl)methyl-(2-methylcyclohexyl)-ammonium
SMILES [?]:
CC1CCCCC1[NH2+]Cc2cc(c(cc2Br)OC)OC
InChi [?]:
InChI=1/C16H24BrNO2/c1-11-6-4-5-7-14(11)18-10-12-8-15(19-2)16(20-3)9-13(12)17/h8-9,11,14,18H,4-7,10H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,20,18,4,5,3,6,11,14,9,2,10,15,7,12,13,16,8,19,17/rA:20cCCCCCCCN+CCCCCCCBrOCOC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s13;s17;s12;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H25BrNO2+ |
All Atoms: | 45 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -24.0092 |
Area: | 486.374 |
Solvation: | -36.1685 |
Coulombic: | 22.2971 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 343.279 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.02 |
LogP (Chemaxon): | 3.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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