| CAS Number | 357965-99-2 |
| Catalog Number | AG00CIZP(AGN-PC-0RBA02) |
| Chemical Name | nNOS Inhibitor I |
| IUPAC Name | 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid |
| InChI | InChI=1S/C8H21N7O2.3C2HF3O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17;3*3-2(4,5)1(6)7/h7,12H,1-6,9-10H2,(H3,11,13,14);3*(H,6,7)/t7-;;;/m0.../s1 |
| InChI Key | NYWNMNBIORWOSQ-QTPLPEIMSA-N |
| MDL Number | MFCD05865227 |
| Molecular Formula | C14H24F9N7O8 |
| Molecular Weight | 589.3681 |
| SMILES | N=C(NCCC[C@H](N)CNCCN)N[N+]([O-])=O.OC(C(F)(F)F)=O.OC(C(F)(F)F)=O.OC(C(F)(F)F)=O |
| Synonyms | 357965-99-2,
N-[(4S)-4-AMINO-5-[(2-AMINOETHYL]AMINO]P,
DTXSID70746620,
N-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-N'-nitroguanidine tris(trifluoroacetate) salt,
ACM357965992,
N-(4S)-(4-amino-5-[aminoethyl]aminopentyl)-N inverted exclamation marka-nitroguanidine tris(trifluoroacetate) salt,
N-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-N inverted exclamation marka-nitroguanidine tris(trifluoroacetate) salt,
N-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-N'-nitroguanidine tris(trifluoroacetate) salt, >=98% (HPLC), powder,
Trifluoroacetic acid--N''-{(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl}-N-nitroguanidine (3/1),
NYWNMNBIORWOSQ-QTPLPEIMSA-N,
N-[ -4-AMINO-5-[(2-AMINOETHYL]AMINO]P,
|
| Complexity | 324 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 4 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 589.154g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 21 |
| Hydrogen Bond Donor Count | 8 |
| Isotope Atom Count | 0 |
| Molecular Weight | 589.373g/mol |
| Monoisotopic Mass | 589.154g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 272A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number