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138656-54-9 | 1,4-Butanediamine, N1-(4-aminobutyl)-, hydrate (1:1)
CAS No: 138656-54-9 Catalog No: AG0018Y0 MDL No:
Product Description
Catalog Number:
AG0018Y0
Chemical Name:
1,4-Butanediamine, N1-(4-aminobutyl)-, hydrate (1:1)
CAS Number:
138656-54-9
Molecular Formula:
C8H23N3O
Molecular Weight:
177.2877
IUPAC Name:
N'-(4-aminobutyl)butane-1,4-diamine;hydrate
InChI:
InChI=1S/C8H21N3.H2O/c9-5-1-3-7-11-8-4-2-6-10;/h11H,1-10H2;1H2
InChI Key:
KKBCABXHDMCFEX-UHFFFAOYSA-N
SMILES:
NCCCCNCCCCN.O
Properties
Complexity:
58.4
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.184g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
177.292g/mol
Monoisotopic Mass:
177.184g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
65.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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