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Chemical ID: 7183525

Chemical ID:

7183525

Name [?]:

3-(acetyl-(benzo[1,3]dioxol-5-ylmethyl)amino)propyl-dimethyl-ammonium

SMILES [?]:

CC(=O)N(CCC[NH+](C)C)Cc1ccc2c(c1)OCO2

InChi [?]:

InChI=1/C15H22N2O3/c1-12(18)17(8-4-7-16(2)3)10-13-5-6-14-15(9-13)20-11-19-14/h5-6,9H,4,7-8,10-11H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,9,10,6,13,14,7,5,17,11,19,2,12,15,16,8,4,3,20,18/E:(2,3)/rA:20nCCONCCCN+CCCCCCCCCOCO/rB:s1;d2;s2;s4;s5;s6;s7;s8;s8;s4;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₃N₂O₃₊
All Atoms:	43
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	-24.6779
Area:	489.082
Solvation:	-36.905
Coulombic:	0.419877

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	279.355
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.53
LogP (Chemaxon):	0.95

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value