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Chemical ID: 6928375

Cc1c(n(c2c1cc(cc2)C(=O)OCC[NH+](C)C)Cc3ccccc3)C

Chemical ID:

6928375

Name [?]:

2-(1-benzyl-2,3-dimethyl-indol-5-yl)carbonyloxyethyl-dimethyl-ammonium

SMILES [?]:

Cc1c(n(c2c1cc(cc2)C(=O)OCC[NH+](C)C)Cc3ccccc3)C

InChi [?]:

InChI=1/C22H26N2O2/c1-16-17(2)24(15-18-8-6-5-7-9-18)21-11-10-19(14-20(16)21)22(25)26-13-12-23(3)4/h5-11,14H,12-13,15H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,26,17,18,23,22,24,21,25,9,10,15,14,7,19,2,3,20,8,6,5,11,16,4,12,13/E:(3,4)(6,7)(8,9)/rA:26nCCCNCCCCCCCOOCCN+CCCCCCCCCC/rB:s1;d2;s3;s4;s2s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s16;s4;s19;s20;d21;s22;d23;d20s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₇N₂O₂₊
All Atoms:	53
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	-18.6832
Area:	589.892
Solvation:	-33.4305
Coulombic:	2.91255

Bond Count [?]

All:	28
Single:	20
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	351.462
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.36
LogP (Chemaxon):	4.48

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