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Chemical ID: 7212604
Chemical ID:
7212604
Name [?]:
2-[3-(4-chloro-3,5-dimethyl-pyrazol-1-yl)propanoylamino]propyl-diethyl-ammonium
SMILES [?]:
CC[NH+](CC)CC(C)NC(=O)CCn1c(c(c(n1)C)Cl)C
InChi [?]:
InChI=1/C15H27ClN4O/c1-6-19(7-2)10-11(3)17-14(21)8-9-20-13(5)15(16)12(4)18-20/h11H,6-10H2,1-5H3,(H,17,21)/p+1
InChi Info:
AuxInfo=1/1/N:1,5,8,19,21,2,4,12,13,6,7,17,15,10,16,20,9,18,3,14,11/E:(1,2)(6,7)/rA:21cCCN+CCCCCNCOCCNCCCNCClC/rB:s1;s2;s3;s4;s3;s6;s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;s14d17;s17;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H28ClN4O+ |
All Atoms: | 49 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -17.4881 |
Area: | 555.625 |
Solvation: | -31.3787 |
Coulombic: | 4.73278 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 315.862 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.01 |
LogP (Chemaxon): | 1.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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