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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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value