Chemical ID: 7118784

CC1CCCCC1[NH2+]Cc2cc(c(cc2Br)OC)OC
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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