1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one;ethane;uranium

C18H27NOU — CID 145195844

IUPAC1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one;ethane;uranium
SMILESCC.CCCCCC/C(=N\C)C(=O)C1=CC=CC=C=C1.[U]
InChIInChI=1S/C16H21NO.C2H6.U/c1-3-4-5-10-13-15(17-2)16(18)14-11-8-6-7-9-12-14;1-2;/h6-8,11-12H,3-5,10,13H2,1-2H3;1-2H3;/b17-15+;;
InChIKeyBTRSTCLBCNZSNC-UVVJDXDRSA-N
MW511.45 g/mol
LogP4.83
Rot. Bonds7

About 1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one;ethane;uranium

1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one;ethane;uranium (PubChem CID 145195844) has the molecular formula C18H27NOU and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one;ethane;uranium.

Molecular Properties

Compound Name1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one;ethane;uranium
PubChem CID145195844
Molecular FormulaC18H27NOU
Molecular Weight511.45 g/mol
Exact Mass511.26
IUPAC Name1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one;ethane;uranium
SMILESCC.CCCCCC/C(=N\C)C(=O)C1=CC=CC=C=C1.[U]
InChIInChI=1S/C16H21NO.C2H6.U/c1-3-4-5-10-13-15(17-2)16(18)14-11-8-6-7-9-12-14;1-2;/h6-8,11-12H,3-5,10,13H2,1-2H3;1-2H3;/b17-15+;;
InChIKeyBTRSTCLBCNZSNC-UVVJDXDRSA-N
XLogP4.83
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one;ethane;uranium?
The IUPAC name of 1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one;ethane;uranium (CID 145195844) is 1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one;ethane;uranium.
What is the SMILES notation for 1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one;ethane;uranium?
The canonical SMILES for 1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one;ethane;uranium is CC.CCCCCC/C(=N\C)C(=O)C1=CC=CC=C=C1.[U].
What is the InChIKey of 1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one;ethane;uranium?
The InChIKey is BTRSTCLBCNZSNC-UVVJDXDRSA-N. The full InChI is InChI=1S/C16H21NO.C2H6.U/c1-3-4-5-10-13-15(17-2)16(18)14-11-8-6-7-9-12-14;1-2;/h6-8,11-12H,3-5,10,13H2,1-2H3;1-2H3;/b17-15+;;.
What are the key properties of 1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one;ethane;uranium?
1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one;ethane;uranium has a molecular weight of 511.45 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one;ethane;uranium is sourced from PubChem (CID 145195844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).