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Chemical ID: 7213039

Chemical ID:

7213039

Name [?]:

butyl-[2-[(4-chlorophenyl)carbamoyl]ethyl]-methyl-ammonium

SMILES [?]:

CCCC[NH+](C)CCC(=O)Nc1ccc(cc1)Cl

InChi [?]:

InChI=1/C14H21ClN2O/c1-3-4-10-17(2)11-9-14(18)16-13-7-5-12(15)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,16,18)/p+1

InChi Info:

AuxInfo=1/1/N:1,6,2,3,14,16,13,17,8,4,7,15,12,9,18,11,5,10/E:(5,6)(7,8)/rA:18cCCCCN+CCCCONCCCCCCCl/rB:s1;s2;s3;s4;s5;s5;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₂ClN₂O+
All Atoms:	40
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.1993
Area:	500.048
Solvation:	-33.7005
Coulombic:	10.7273

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	269.79
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.93
LogP (Chemaxon):	3.15

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