ethane;methanamine;9-methyl-N-[(E)-2-(4-methylphenyl)-1-phenylprop-1-enyl]dec-9-en-2-imine

C32H52N2 — CID 143260857

IUPACethane;methanamine;9-methyl-N-[(E)-2-(4-methylphenyl)-1-phenylprop-1-enyl]dec-9-en-2-imine
SMILESC=C(C)CCCCCC/C(C)=N/C(=C(\C)c1ccc(C)cc1)c1ccccc1.CC.CC.CN
InChIInChI=1S/C27H35N.2C2H6.CH5N/c1-21(2)13-9-6-7-10-14-23(4)28-27(26-15-11-8-12-16-26)24(5)25-19-17-22(3)18-20-25;3*1-2/h8,11-12,15-20H,1,6-7,9-10,13-14H2,2-5H3;2*1-2H3;2H2,1H3/b27-24+,28-23+;;;
InChIKeyCMAACYDTHRKZPM-ZECXKDLASA-N
MW464.78 g/mol
LogP9.89
Rot. Bonds10

About ethane;methanamine;9-methyl-N-[(E)-2-(4-methylphenyl)-1-phenylprop-1-enyl]dec-9-en-2-imine

ethane;methanamine;9-methyl-N-[(E)-2-(4-methylphenyl)-1-phenylprop-1-enyl]dec-9-en-2-imine (PubChem CID 143260857) has the molecular formula C32H52N2 and a molecular weight of 464.78 g/mol. Its IUPAC name is ethane;methanamine;9-methyl-N-[(E)-2-(4-methylphenyl)-1-phenylprop-1-enyl]dec-9-en-2-imine.

Molecular Properties

Compound Nameethane;methanamine;9-methyl-N-[(E)-2-(4-methylphenyl)-1-phenylprop-1-enyl]dec-9-en-2-imine
PubChem CID143260857
Molecular FormulaC32H52N2
Molecular Weight464.78 g/mol
Exact Mass464.41
IUPAC Nameethane;methanamine;9-methyl-N-[(E)-2-(4-methylphenyl)-1-phenylprop-1-enyl]dec-9-en-2-imine
SMILESC=C(C)CCCCCC/C(C)=N/C(=C(\C)c1ccc(C)cc1)c1ccccc1.CC.CC.CN
InChIInChI=1S/C27H35N.2C2H6.CH5N/c1-21(2)13-9-6-7-10-14-23(4)28-27(26-15-11-8-12-16-26)24(5)25-19-17-22(3)18-20-25;3*1-2/h8,11-12,15-20H,1,6-7,9-10,13-14H2,2-5H3;2*1-2H3;2H2,1H3/b27-24+,28-23+;;;
InChIKeyCMAACYDTHRKZPM-ZECXKDLASA-N
XLogP9.89
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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CID 145436814
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CID 3805374
bis(2-methylprop-1-ene);toluene
CID 158339604
2,20-dimethylhenicosa-1,20-diene;ethane;propane
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CID 144573951

Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;9-methyl-N-[(E)-2-(4-methylphenyl)-1-phenylprop-1-enyl]dec-9-en-2-imine?
The IUPAC name of ethane;methanamine;9-methyl-N-[(E)-2-(4-methylphenyl)-1-phenylprop-1-enyl]dec-9-en-2-imine (CID 143260857) is ethane;methanamine;9-methyl-N-[(E)-2-(4-methylphenyl)-1-phenylprop-1-enyl]dec-9-en-2-imine.
What is the SMILES notation for ethane;methanamine;9-methyl-N-[(E)-2-(4-methylphenyl)-1-phenylprop-1-enyl]dec-9-en-2-imine?
The canonical SMILES for ethane;methanamine;9-methyl-N-[(E)-2-(4-methylphenyl)-1-phenylprop-1-enyl]dec-9-en-2-imine is C=C(C)CCCCCC/C(C)=N/C(=C(\C)c1ccc(C)cc1)c1ccccc1.CC.CC.CN.
What is the InChIKey of ethane;methanamine;9-methyl-N-[(E)-2-(4-methylphenyl)-1-phenylprop-1-enyl]dec-9-en-2-imine?
The InChIKey is CMAACYDTHRKZPM-ZECXKDLASA-N. The full InChI is InChI=1S/C27H35N.2C2H6.CH5N/c1-21(2)13-9-6-7-10-14-23(4)28-27(26-15-11-8-12-16-26)24(5)25-19-17-22(3)18-20-25;3*1-2/h8,11-12,15-20H,1,6-7,9-10,13-14H2,2-5H3;2*1-2H3;2H2,1H3/b27-24+,28-23+;;;.
What are the key properties of ethane;methanamine;9-methyl-N-[(E)-2-(4-methylphenyl)-1-phenylprop-1-enyl]dec-9-en-2-imine?
ethane;methanamine;9-methyl-N-[(E)-2-(4-methylphenyl)-1-phenylprop-1-enyl]dec-9-en-2-imine has a molecular weight of 464.78 g/mol, XLogP of 9.89, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;9-methyl-N-[(E)-2-(4-methylphenyl)-1-phenylprop-1-enyl]dec-9-en-2-imine is sourced from PubChem (CID 143260857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).