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80867-04-5 | 1H-Inden-1-one,5,6-bis(hexyloxy)-2,3-dihydro-2-[(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)methylene]-
CAS No: 80867-04-5 Catalog No: AG0057C6 MDL No:
Product Description
Catalog Number:
AG0057C6
Chemical Name:
1H-Inden-1-one,5,6-bis(hexyloxy)-2,3-dihydro-2-[(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)methylene]-
CAS Number:
80867-04-5
Molecular Formula:
C34H45NO3
Molecular Weight:
515.7260
IUPAC Name:
(2E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-5,6-dihexoxy-3H-inden-1-one
InChI:
InChI=1S/C34H45NO3/c1-3-5-7-9-17-37-31-23-28-22-29(34(36)30(28)24-32(31)38-18-10-8-6-4-2)21-25-19-26-13-11-15-35-16-12-14-27(20-25)33(26)35/h19-21,23-24H,3-18,22H2,1-2H3/b29-21+
InChI Key:
PIGOZIWDRXVYIB-XHLNEMQHSA-N
SMILES:
CCCCCCOc1cc2c(cc1OCCCCCC)CC(=Cc1cc3CCCN4c3c(c1)CCC4)C2=O
EC Number:
279-600-1
Properties
Complexity:
760
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
515.34g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
515.738g/mol
Monoisotopic Mass:
515.34g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
38.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.3
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