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Chemical ID: 7204529

CC1C[NH+](CC(O1)C)CC(COc2ccc3c(c2)OCO3)O

Chemical ID:

7204529

Name [?]:

1-benzo[1,3]dioxol-5-yloxy-3-(2,6-dimethyl-1-oxa-4-azoniacyclohex-4-yl)-propan-2-ol

SMILES [?]:

CC1C[NH+](CC(O1)C)CC(COc2ccc3c(c2)OCO3)O

InChi [?]:

InChI=1/C16H23NO5/c1-11-6-17(7-12(2)22-11)8-13(18)9-19-14-3-4-15-16(5-14)21-10-20-15/h3-5,11-13,18H,6-10H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,8,14,15,18,3,5,9,11,20,2,6,10,13,16,17,4,22,12,21,19,7/E:(1,2)(6,7)(11,12)/rA:22cCCCN+CCOCCCCOCCCCCCOCOO/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₄NO₅₊
All Atoms:	46
Heavy Atoms:	22
Chiral Atoms:	3

ZAP Information [?]

Total:	-24.8283
Area:	519.131
Solvation:	-37.8066
Coulombic:	-13.657

Bond Count [?]

All:	24
Single:	21
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	310.366
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	1.39
LogP (Chemaxon):	1.57

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value