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Chemical ID: 4561790
Chemical ID:
4561790
Name [?]:
None
SMILES [?]:
CC[N+]12CCCC3C1C(CCC2)C4CCCC(=O)N4C3
InChi [?]:
InChI=1/C17H29N2O/c1-2-19-10-4-6-13-12-18-15(8-3-9-16(18)20)14(17(13)19)7-5-11-19/h13-15,17H,2-12H2,1H3/q+1
InChi Info:
AuxInfo=1/0/N:1,2,15,5,11,6,10,14,16,4,12,20,7,9,13,17,8,19,3,18/CRV:19+1/rA:20cCCN+CCCCCCCCCCCCCCONC/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s3s11;s9;s13;s14;s15;s16;d17;s13s17;s7s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H29N2O+ |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | -16.7778 |
Area: | 416.77 |
Solvation: | -27.1971 |
Coulombic: | 7.60595 |
Bond Count [?]
All: | 23 |
Single: | 22 |
Double: | 1 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 277.425 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.53 |
LogP (Chemaxon): | -3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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