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Chemical ID: 7195008
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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