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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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Experimental Annotations
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Descriptor Annotations
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