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Chemical ID: 6505102

C[NH+](CCc1ccc(c(c1)OC)OC)CCC(=O)NCc2ccccc2

Chemical ID:

6505102

Name [?]:

2-(benzylcarbamoyl)ethyl-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-ammonium

SMILES [?]:

C[NH+](CCc1ccc(c(c1)OC)OC)CCC(=O)NCc2ccccc2

InChi [?]:

InChI=1/C21H28N2O3/c1-23(13-11-17-9-10-19(25-2)20(15-17)26-3)14-12-21(24)22-16-18-7-5-4-6-8-18/h4-10,15H,11-14,16H2,1-3H3,(H,22,24)/p+1

InChi Info:

AuxInfo=1/1/N:1,14,12,24,23,25,22,26,6,7,4,16,3,15,10,20,5,21,8,9,17,19,2,18,13,11/E:(5,6)(7,8)/rA:26cCN+CCCCCCCCOCOCCCCONCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;s8;s13;s2;s15;s16;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₉N₂O₃₊
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	1

ZAP Information [?]

Total:	-23.4293
Area:	628.441
Solvation:	-39.1404
Coulombic:	-2.07359

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	357.467
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.53
LogP (Chemaxon):	2.56

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