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Chemical ID: 5710743
Chemical ID:
5710743
Name [?]:
benzyl-[2-hydroxy-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propyl]-ammonium
SMILES [?]:
c1ccc(cc1)C[NH2+]CC(Cn2c3ccccc3c4c2CCCC4)O
InChi [?]:
InChI=1/C22H26N2O/c25-18(15-23-14-17-8-2-1-3-9-17)16-24-21-12-6-4-10-19(21)20-11-5-7-13-22(20)24/h1-4,6,8-10,12,18,23,25H,5,7,11,13-16H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,16,23,15,22,3,5,17,24,14,21,7,9,11,4,10,18,19,13,20,8,12,25/E:(2,3)(8,9)/rA:25cCCCCCCCN+CCCNCCCCCCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s12d19;s20;s21;s22;s19s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27N2O+ |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.9068 |
Area: | 562.701 |
Solvation: | -35.9744 |
Coulombic: | 11.2141 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 335.463 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 2 |
XLogP: | 3.89 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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