Chemical ID: 7195008

COc1ccc(cc1OC)CC[NH2+]Cc2ccc3c(c2)OCO3
Chemical ID:
7195008
Name [?]:
benzo[1,3]dioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]ammonium
SMILES [?]:
COc1ccc(cc1OC)CC[NH2+]Cc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C18H21NO4/c1-20-15-5-3-13(9-17(15)21-2)7-8-19-11-14-4-6-16-18(10-14)23-12-22-16/h3-6,9-10,19H,7-8,11-12H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,5,16,4,17,11,12,7,20,14,22,6,15,3,18,8,19,13,2,9,23,21/rA:23nCOCCCCCCOCCCN+CCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H22NO4+
All Atoms:45
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:-29.1651
Area:543.945
Solvation:-42.7638
Coulombic:8.77128
Bond Count [?]
All:25
Single:19
Double:6
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:316.372
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:2.72
LogP (Chemaxon):2.78

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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