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Hexanedioic Acid, Compd. With 3-(2-Aminoethyl)-1H-Indol-5-Ol (1:1)
CAS: 16031-83-7 | C16H22N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16031-83-7
Molecular Formula:
C16H22N2O5
Molecular Mass:
322.36 g/mol
Names and Synonyms:
Hexanedioic Acid, Compd. With 3-(2-Aminoethyl)-1H-Indol-5-Ol (1:1)
Hexanedioic acid, compd. with 3-(2-aminoethyl)-1H-indol-5-ol (1:1)
Adipic acid, compd. with 3-(2-aminoethyl)indol-5-ol (1:1)
Indol-5-ol, 3-(2-aminoethyl)-, adipate (1:1) (salt)
1H-Indol-5-ol, 3-(2-aminoethyl)-, hexanedioate (1:1) (salt)
Serotonin adipate
5-Hydroxytryptamine adipic acid salt
Serotonin adipinate
Identifiers:
SMILES:
NCCc1c[nH]c2ccc(O)cc12.O=C(O)CCCCC(=O)O
InChI:
InChI=1S/C10H12N2O.C6H10O4/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;7-5(8)3-1-2-4-6(9)10/h1-2,5-6,12-13H,3-4,11H2;1-4H2,(H,7,8)(H,9,10)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.36 g/mol | CAS Common Chemistry |
| 322.36100000000005 g/mol | RDKit | |
| 322.152871804 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCC(=O)O.OC=1C=CC=2NC=C(C2C1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O.C6H10O4/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;7-5(8)3-1-2-4-6(9)10/h1-2,5-6,12-13H,3-4,11H2;1-4H2,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=QUDKLAIWRJDCMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexanedioic acid, compd. with 3-(2-aminoethyl)-1H-indol-5-ol (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 136.64000000000001 Ų | RDKit |
| LogP | 2.0907 | RDKit |
| Molar Refractivity | 86.46150000000004 | RDKit |
