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Chemical ID: 7207796

Chemical ID:

7207796

Name [?]:

butyl-[2-[(3,5-dimethylphenyl)carbamoyl]ethyl]-methyl-ammonium

SMILES [?]:

CCCC[NH+](C)CCC(=O)Nc1cc(cc(c1)C)C

InChi [?]:

InChI=1/C16H26N2O/c1-5-6-8-18(4)9-7-16(19)17-15-11-13(2)10-14(3)12-15/h10-12H,5-9H2,1-4H3,(H,17,19)/p+1

InChi Info:

AuxInfo=1/1/N:1,18,19,6,2,3,8,4,7,15,17,13,16,14,12,9,11,5,10/E:(2,3)(11,12)(13,14)/rA:19cCCCCN+CCCCONCCCCCCCC/rB:s1;s2;s3;s4;s5;s5;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₇N₂O+
All Atoms:	46
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.6025
Area:	508.507
Solvation:	-33.3151
Coulombic:	10.7367

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	263.398
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.18
LogP (Chemaxon):	3.56

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value