chromium(3+);3-(2-ethylhexoxy)propan-1-amine;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-olate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate

C43H44CrN7O9 — CID 138401845

IUPACchromium(3+);3-(2-ethylhexoxy)propan-1-amine;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-olate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate
SMILESCCCCC(CC)COCCCN.O=[N+]([O-])c1ccc(/N=N/c2c([O-])ccc3ccccc23)c(O)c1.O=[N+]([O-])c1ccc(/N=N/c2c([O-])ccc3ccccc23)c([O-])c1.[Cr+3]
InChIInChI=1S/2C16H11N3O4.C11H25NO.Cr/c2*20-14-8-5-10-3-1-2-4-12(10)16(14)18-17-13-7-6-11(19(22)23)9-15(13)21;1-3-5-7-11(4-2)10-13-9-6-8-12;/h2*1-9,20-21H;11H,3-10,12H2,1-2H3;/q;;;+3/p-3/b2*18-17+;;
InChIKeyPUEQRKKJKJPQAE-PMEKQEAXSA-K
MW854.86 g/mol
LogP9.82
Rot. Bonds15

About chromium(3+);3-(2-ethylhexoxy)propan-1-amine;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-olate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate

chromium(3+);3-(2-ethylhexoxy)propan-1-amine;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-olate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate (PubChem CID 138401845) has the molecular formula C43H44CrN7O9 and a molecular weight of 854.86 g/mol. Its IUPAC name is chromium(3+);3-(2-ethylhexoxy)propan-1-amine;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-olate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate.

Molecular Properties

Compound Namechromium(3+);3-(2-ethylhexoxy)propan-1-amine;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-olate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate
PubChem CID138401845
Molecular FormulaC43H44CrN7O9
Molecular Weight854.86 g/mol
Exact Mass854.26
IUPAC Namechromium(3+);3-(2-ethylhexoxy)propan-1-amine;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-olate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate
SMILESCCCCC(CC)COCCCN.O=[N+]([O-])c1ccc(/N=N/c2c([O-])ccc3ccccc23)c(O)c1.O=[N+]([O-])c1ccc(/N=N/c2c([O-])ccc3ccccc23)c([O-])c1.[Cr+3]
InChIInChI=1S/2C16H11N3O4.C11H25NO.Cr/c2*20-14-8-5-10-3-1-2-4-12(10)16(14)18-17-13-7-6-11(19(22)23)9-15(13)21;1-3-5-7-11(4-2)10-13-9-6-8-12;/h2*1-9,20-21H;11H,3-10,12H2,1-2H3;/q;;;+3/p-3/b2*18-17+;;
InChIKeyPUEQRKKJKJPQAE-PMEKQEAXSA-K
XLogP9.82
TPSA260.38 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.86
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chromium(3+);3-(2-ethylhexoxy)propan-1-amine;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-olate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate?
The IUPAC name of chromium(3+);3-(2-ethylhexoxy)propan-1-amine;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-olate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate (CID 138401845) is chromium(3+);3-(2-ethylhexoxy)propan-1-amine;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-olate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate.
What is the SMILES notation for chromium(3+);3-(2-ethylhexoxy)propan-1-amine;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-olate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate?
The canonical SMILES for chromium(3+);3-(2-ethylhexoxy)propan-1-amine;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-olate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate is CCCCC(CC)COCCCN.O=[N+]([O-])c1ccc(/N=N/c2c([O-])ccc3ccccc23)c(O)c1.O=[N+]([O-])c1ccc(/N=N/c2c([O-])ccc3ccccc23)c([O-])c1.[Cr+3].
What is the InChIKey of chromium(3+);3-(2-ethylhexoxy)propan-1-amine;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-olate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate?
The InChIKey is PUEQRKKJKJPQAE-PMEKQEAXSA-K. The full InChI is InChI=1S/2C16H11N3O4.C11H25NO.Cr/c2*20-14-8-5-10-3-1-2-4-12(10)16(14)18-17-13-7-6-11(19(22)23)9-15(13)21;1-3-5-7-11(4-2)10-13-9-6-8-12;/h2*1-9,20-21H;11H,3-10,12H2,1-2H3;/q;;;+3/p-3/b2*18-17+;;.
What are the key properties of chromium(3+);3-(2-ethylhexoxy)propan-1-amine;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-olate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate?
chromium(3+);3-(2-ethylhexoxy)propan-1-amine;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-olate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate has a molecular weight of 854.86 g/mol, XLogP of 9.82, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for chromium(3+);3-(2-ethylhexoxy)propan-1-amine;1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-olate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate is sourced from PubChem (CID 138401845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).