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Molecule
2-[[3-(Dimethylamino)Propyl]Propylamino]-4-[(3-Methyl-2(3H)-Benzothiazolylidene)Methyl]-1-Phenylquinolinium
CAS: 163795-75-3 · C32H37N4S+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 163795-75-3
- Molecular Formula
- C32H37N4S+
- Molecular Mass
- 509.74 g/mol
Identifiers
CAS Registry Number
163795-75-3
SMILES
CCC[N+](CCCN(C)C)=c1cc(C=C2Sc3ccccc3N2C)c2ccccc2n1-c1ccccc1
InChI Key
CGNLCCVKSWNSDG-UHFFFAOYSA-N
InChI
InChI=1S/C32H37N4S/c1-5-20-35(22-13-21-33(2)3)31-23-25(24-32-34(4)29-18-11-12-19-30(29)37-32)27-16-9-10-17-28(27)36(31)26-14-7-6-8-15-26/h6-12,14-19,23-24H,5,13,20-22H2,1-4H3/q+1
Names and Synonyms
- 2-[[3-(Dimethylamino)Propyl]Propylamino]-4-[(3-Methyl-2(3H)-Benzothiazolylidene)Methyl]-1-Phenylquinolinium Synonym
- Quinolinium, 2-[[3-(dimethylamino)propyl]propylamino]-4-[(3-methyl-2(3H)-benzothiazolylidene)methyl]-1-phenyl- Synonym
- 2-[[3-(Dimethylamino)propyl]propylamino]-4-[(3-methyl-2(3H)-benzothiazolylidene)methyl]-1-phenylquinolinium Synonym
- SYBR Green I cation Synonym
- SYBR Green I Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 509.74 g/mol | CAS Common Chemistry |
| 509.74300000000017 g/mol | RDKit | |
| 509.743 g/mol | RDKit | |
| 511.629 g/mol | chempirical lib | |
| Canonical SMILES | S1C=2C=CC=CC2N(C1=CC3=CC(N(CCC)CCCN(C)C)=[N+](C=4C=CC=CC4)C=5C=CC=CC35)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H37N4S/c1-5-20-35(22-13-21-33(2)3)31-23-25(24-32-34(4)29-18-11-12-19-30(29)37-32)27-16-9-10-17-28(27)36(31)26-14-7-6-8-15-26/h6-12,14-19,23-24H,5,13,20-22H2,1-4H3/q+1 | CAS Common Chemistry |
| InChI Key | InChIKey=CGNLCCVKSWNSDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[[3-(Dimethylamino)propyl]propylamino]-4-[(3-methyl-2(3H)-benzothiazolylidene)methyl]-1-phenylquinolinium | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 14.42 Ų | RDKit |
| LogP | 6.304900000000007 | RDKit |
| 6.3049 | RDKit | |
| 6.05 | chempirical lib | |
| Molar Refractivity | 160.41899999999958 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.2812 | RDKit |
| Exact Mass | 509.2733446040901 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 509.74 g/mol. Edit any field — others recompute live.
