Back to Search
1-Pentanaminium, 5-Carboxy-5-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-N,N,N-Trimethyl-, Chloride (1:1), (5S)-
CAS: 201004-29-7 | C24H31ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
201004-29-7
Molecular Formula:
C24H31ClN2O4
Molecular Mass:
446.98 g/mol
Names and Synonyms:
1-Pentanaminium, 5-Carboxy-5-[[(9H-Fluoren-9-Ylmethoxy)Carbonyl]Amino]-N,N,N-Trimethyl-, Chloride (1:1), (5S)-
1-Pentanaminium, 5-carboxy-5-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-N,N,N-trimethyl-, chloride (1:1), (5S)-
1-Pentanaminium, 5-carboxy-5-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-N,N,N-trimethyl-, chloride, (S)-
1-Pentanaminium, 5-carboxy-5-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-N,N,N-trimethyl-, chloride, (5S)-
Identifiers:
SMILES:
C[N+](C)(C)CCCC[C@H](N=C([O-])OCC1c2ccccc2-c2ccccc21)C(=O)O.Cl
InChI:
InChI=1S/C24H30N2O4.ClH/c1-26(2,3)15-9-8-14-22(23(27)28)25-24(29)30-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H-,25,27,28,29);1H/t22-;/m0./s1
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 | 446.98 g/mol | CAS Common Chemistry |
| 446.9750000000001 g/mol | RDKit | |
| 446.19723515199996 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CCCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H30N2O4.ClH/c1-26(2,3)15-9-8-14-22(23(27)28)25-24(29)30-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H-,25,27,28,29);1H/t22-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XUJRNPVABVHOAJ-FTBISJDPSA-N | CAS Common Chemistry |
| Name | 1-Pentanaminium, 5-carboxy-5-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-N,N,N-trimethyl-, chloride (1:1), (5S)- | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 81.95 Ų | RDKit |
| LogP | 3.283300000000002 | RDKit |
| Molar Refractivity | 122.53020000000006 | RDKit |
