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Chemical ID: 6818088
Chemical ID:
6818088
Name [?]:
[2-hydroxy-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]-phenethyl-ammonium
SMILES [?]:
c1ccc(cc1)CC[NH2+]CC(Cn2c3ccccc3c4c2CCCC4)O
InChi [?]:
InChI=1/C23H28N2O/c26-19(16-24-15-14-18-8-2-1-3-9-18)17-25-22-12-6-4-10-20(22)21-11-5-7-13-23(21)25/h1-4,6,8-10,12,19,24,26H,5,7,11,13-17H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,17,24,16,23,3,5,18,25,15,22,7,8,10,12,4,11,19,20,14,21,9,13,26/E:(2,3)(8,9)/rA:26cCCCCCCCCN+CCCNCCCCCCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s19;s13d20;s21;s22;s23;s20s24;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H29N2O+ |
All Atoms: | 55 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.8104 |
Area: | 590.97 |
Solvation: | -36.5847 |
Coulombic: | 11.2364 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 349.489 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 2 |
XLogP: | 4.05 |
LogP (Chemaxon): | 4.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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