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Chemical ID: 7207723

Chemical ID:

7207723

Name [?]:

butyl-[2-[(3-chlorophenyl)carbamoyl]ethyl]-methyl-ammonium

SMILES [?]:

CCCC[NH+](C)CCC(=O)Nc1cccc(c1)Cl

InChi [?]:

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

InChi Info:

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

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-21.1103
Area:	498.615
Solvation:	-33.5757
Coulombic:	10.5246

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