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Bemotrizinol
Also known as:
Molecular Formula
C38H49N3O5
Molecular Weight
627.8  g/mol
InChI Key
LCULPNBYCKULDR-VGWJSVSZSA-N

1 2D Structure

Bemotrizinol

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(6Z)-3-(2-ethylhexoxy)-6-[(4Z)-4-[4-(2-ethylhexoxy)-6-oxocyclohexa-2,4-dien-1-ylidene]-6-(4-methoxyphenyl)-1H-1,3,5-triazin-2-ylidene]cyclohexa-2,4-dien-1-one
2.1.2 InChI
InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,41H,6-13,24-25H2,1-5H3,(H,39,40)/b37-32+,38-33+
2.1.3 InChI Key
LCULPNBYCKULDR-VGWJSVSZSA-N
2.1.4 Canonical SMILES
CCCCC(CC)COC1=CC(=O)C(=C2NC(=C3C=CC(=CC3=O)OCC(CC)CCCC)N=C(N2)C4=CC=C(C=C4)OC)C=C1
2.1.5 Isomeric SMILES
CCCCC(CC)COC1=CC(=O)/C(=C\2/N/C(=C/3\C=CC(=CC3=O)OCC(CC)CCCC)/N=C(N2)C4=CC=C(C=C4)OC)/C=C1
2.2 Create Date
2006-11-22
3 Chemical and Physical Properties
Molecular Weight 627.8 g/mol
Molecular Formula C38H49N3O5
XLogP38.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count16
Exact Mass627.36722167 g/mol
Monoisotopic Mass627.36722167 g/mol
Topological Polar Surface Area98.2 A^2
Heavy Atom Count46
Formal Charge0
Complexity1290
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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