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149341-40-2 | 1-Butanaminium, 2-(acetyloxy)-4-[[4-[(aminoiminomethyl)amino]-1-carboxybutyl]amino]-N,N,N-trimethyl-4-oxo-, [R-(R*,S*)]- (9CI)
CAS No: 149341-40-2 Catalog No: AG001LLA MDL No:
Product Description
Catalog Number:
AG001LLA
Chemical Name:
1-Butanaminium, 2-(acetyloxy)-4-[[4-[(aminoiminomethyl)amino]-1-carboxybutyl]amino]-N,N,N-trimethyl-4-oxo-, [R-(R*,S*)]- (9CI)
CAS Number:
149341-40-2
Molecular Formula:
C15H31N6O5-
Molecular Weight:
375.4438
IUPAC Name:
3-acetyloxy-4-(trimethylazaniumyl)butanoate;(2S)-2-amino-5-(diaminomethylideneamino)pentanimidate
InChI:
InChI=1S/C9H17NO4.C6H15N5O/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;7-4(5(8)12)2-1-3-11-6(9)10/h8H,5-6H2,1-4H3;4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p-1/t;4-/m.0/s1
InChI Key:
DBQRBTRMELRHFV-VWMHFEHESA-M
SMILES:
[O-]C(=O)CC(C[N+](C)(C)C)OC(=O)C.NC(=N)NCCC[C@@H](C(=O)[NH-])N
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
375.236g/mol
Formal Charge:
-1
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
375.45g/mol
Monoisotopic Mass:
375.236g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
204A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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