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Home > Nitro Compounds > 123530-13-2
123530-13-2 | 1,4,8,11-Tetraazacyclotetradecane, 1-[(4-nitrophenyl)methyl]-
CAS No: 123530-13-2 Catalog No: AG000KQ5 MDL No:
Product Description
Catalog Number:
AG000KQ5
Chemical Name:
1,4,8,11-Tetraazacyclotetradecane, 1-[(4-nitrophenyl)methyl]-
CAS Number:
123530-13-2
Molecular Formula:
C17H29N5O2
Molecular Weight:
335.4445
IUPAC Name:
1-[(4-nitrophenyl)methyl]-1,4,8,11-tetrazacyclotetradecane
InChI:
InChI=1S/C17H29N5O2/c23-22(24)17-5-3-16(4-6-17)15-21-13-2-9-19-11-10-18-7-1-8-20-12-14-21/h3-6,18-20H,1-2,7-15H2
InChI Key:
YUEFBVRKFRJHGF-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)CN1CCNCCCNCCNCCC1
Properties
Complexity:
342
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
335.232g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
335.452g/mol
Monoisotopic Mass:
335.232g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
85.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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