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Chemical ID: 7201994

C[NH+](C)CCNC(=O)C(=Cc1ccc(cc1)N(C)C)NC(=O)c2ccccc2

Chemical ID:

7201994

Name [?]:

2-[2-benzamido-3-(4-dimethylaminophenyl)-prop-2-enoyl]aminoethyl-dimethyl-ammonium

SMILES [?]:

C[NH+](C)CCNC(=O)C(=Cc1ccc(cc1)N(C)C)NC(=O)c2ccccc2

InChi [?]:

InChI=1/C22H28N4O2/c1-25(2)15-14-23-22(28)20(24-21(27)18-8-6-5-7-9-18)16-17-10-12-19(13-11-17)26(3)4/h5-13,16H,14-15H2,1-4H3,(H,23,28)(H,24,27)/p+1

InChi Info:

AuxInfo=1/1/N:1,3,18,19,26,25,27,24,28,12,16,13,15,5,4,10,11,23,14,9,21,7,6,20,2,17,22,8/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:28nCN+CCCNCOCCCCCCCCNCCNCOCCCCCC/rB:s1;s2;s2;s4;s5;s6;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s14;s17;s17;s9;s20;d21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₉N₄O₂₊
All Atoms:	57
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	-18.1463
Area:	633.962
Solvation:	-33.9953
Coulombic:	-21.8131

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	381.491
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	3.06
LogP (Chemaxon):	2.29

Name Annotations

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

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