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Chemical ID: 6538413

Chemical ID:

6538413

Name [?]:

3-(benzoyl-propyl-amino)propyl-dimethyl-ammonium

SMILES [?]:

CCCN(CCC[NH+](C)C)C(=O)c1ccccc1

InChi [?]:

InChI=1/C15H24N2O/c1-4-11-17(13-8-12-16(2)3)15(18)14-9-6-5-7-10-14/h5-7,9-10H,4,8,11-13H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,9,10,2,16,15,17,6,14,18,3,7,5,13,11,8,4,12/E:(2,3)(6,7)(9,10)/rA:18nCCCNCCCN+CCCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s8;s4;d11;s11;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₅N₂O+
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	-20.7557
Area:	468.012
Solvation:	-32.456
Coulombic:	9.89058

Bond Count [?]

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

Chemical Properties

Molecular Weight:	249.372
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.56
LogP (Chemaxon):	2.03

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