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100310-83-6 | 1,6-Heptanediamine, N1,N6-bis[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-3,3,6-trimethyl-
CAS No: 100310-83-6 Catalog No: AG0001M3 MDL No:
Product Description
Catalog Number:
AG0001M3
Chemical Name:
1,6-Heptanediamine, N1,N6-bis[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-3,3,6-trimethyl-
CAS Number:
100310-83-6
Molecular Formula:
C28H40N2O4
Molecular Weight:
468.6282
IUPAC Name:
1-N,6-N-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,3,6-trimethylheptane-1,6-diamine
InChI:
InChI=1S/C28H40N2O4/c1-27(2,15-16-29-17-21-19-31-23-9-5-7-11-25(23)33-21)13-14-28(3,4)30-18-22-20-32-24-10-6-8-12-26(24)34-22/h5-12,21-22,29-30H,13-20H2,1-4H3
InChI Key:
DNWKBCPYWYBVEB-UHFFFAOYSA-N
SMILES:
CC(CCC(NCC1COc2c(O1)cccc2)(C)C)(CCNCC1COc2c(O1)cccc2)C
Properties
Complexity:
613
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
468.299g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
468.638g/mol
Monoisotopic Mass:
468.299g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
61A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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