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Chemical ID: 6522430
Chemical ID:
6522430
Name [?]:
3,4,5-trimethoxy-N-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]benzamide
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)NCC[NH+]2CCOCC2
InChi [?]:
InChI=1/C16H24N2O5/c1-20-13-10-12(11-14(21-2)15(13)22-3)16(19)17-4-5-18-6-8-23-9-7-18/h10-11H,4-9H2,1-3H3,(H,17,19)/p+1
InChi Info:
AuxInfo=1/1/N:1,12,10,16,17,19,23,20,22,4,6,5,3,7,8,13,15,18,14,2,11,9,21/E:(1,2)(6,7)(8,9)(10,11)(13,14)(20,21)/rA:23nCOCCCCCCOCOCCONCCN+CCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;s17;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H25N2O5+ |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -27.8347 |
Area: | 543.067 |
Solvation: | -41.4114 |
Coulombic: | -14.237 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 325.38 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 0.22 |
LogP (Chemaxon): | -0.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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