acetylene;(3Z)-3-[(Z)-but-2-enylidene]-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]cyclohexan-1-amine;oct-7-en-2-amine

C29H46N4 — CID 142260723

IUPACacetylene;(3Z)-3-[(Z)-but-2-enylidene]-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]cyclohexan-1-amine;oct-7-en-2-amine
SMILESC#C.C=CCCCCC(C)N.C=Cc1nc(CNC2CCC/C(=C/C=C\C)C2)[nH]c1/C=C\C
InChIInChI=1S/C19H27N3.C8H17N.C2H2/c1-4-7-10-15-11-8-12-16(13-15)20-14-19-21-17(6-3)18(22-19)9-5-2;1-3-4-5-6-7-8(2)9;1-2/h4-7,9-10,16,20H,3,8,11-14H2,1-2H3,(H,21,22);3,8H,1,4-7,9H2,2H3;1-2H/b7-4-,9-5-,15-10-;;
InChIKeySJRUEZUMEGBUCK-DSYRJCGVSA-N
MW450.72 g/mol
LogP6.95
Rot. Bonds11

About acetylene;(3Z)-3-[(Z)-but-2-enylidene]-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]cyclohexan-1-amine;oct-7-en-2-amine

acetylene;(3Z)-3-[(Z)-but-2-enylidene]-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]cyclohexan-1-amine;oct-7-en-2-amine (PubChem CID 142260723) has the molecular formula C29H46N4 and a molecular weight of 450.72 g/mol. Its IUPAC name is acetylene;(3Z)-3-[(Z)-but-2-enylidene]-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]cyclohexan-1-amine;oct-7-en-2-amine.

Molecular Properties

Compound Nameacetylene;(3Z)-3-[(Z)-but-2-enylidene]-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]cyclohexan-1-amine;oct-7-en-2-amine
PubChem CID142260723
Molecular FormulaC29H46N4
Molecular Weight450.72 g/mol
Exact Mass450.37
IUPAC Nameacetylene;(3Z)-3-[(Z)-but-2-enylidene]-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]cyclohexan-1-amine;oct-7-en-2-amine
SMILESC#C.C=CCCCCC(C)N.C=Cc1nc(CNC2CCC/C(=C/C=C\C)C2)[nH]c1/C=C\C
InChIInChI=1S/C19H27N3.C8H17N.C2H2/c1-4-7-10-15-11-8-12-16(13-15)20-14-19-21-17(6-3)18(22-19)9-5-2;1-3-4-5-6-7-8(2)9;1-2/h4-7,9-10,16,20H,3,8,11-14H2,1-2H3,(H,21,22);3,8H,1,4-7,9H2,2H3;1-2H/b7-4-,9-5-,15-10-;;
InChIKeySJRUEZUMEGBUCK-DSYRJCGVSA-N
XLogP6.95
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.72
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;(3Z)-3-[(Z)-but-2-enylidene]-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]cyclohexan-1-amine;oct-7-en-2-amine?
The IUPAC name of acetylene;(3Z)-3-[(Z)-but-2-enylidene]-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]cyclohexan-1-amine;oct-7-en-2-amine (CID 142260723) is acetylene;(3Z)-3-[(Z)-but-2-enylidene]-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]cyclohexan-1-amine;oct-7-en-2-amine.
What is the SMILES notation for acetylene;(3Z)-3-[(Z)-but-2-enylidene]-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]cyclohexan-1-amine;oct-7-en-2-amine?
The canonical SMILES for acetylene;(3Z)-3-[(Z)-but-2-enylidene]-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]cyclohexan-1-amine;oct-7-en-2-amine is C#C.C=CCCCCC(C)N.C=Cc1nc(CNC2CCC/C(=C/C=C\C)C2)[nH]c1/C=C\C.
What is the InChIKey of acetylene;(3Z)-3-[(Z)-but-2-enylidene]-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]cyclohexan-1-amine;oct-7-en-2-amine?
The InChIKey is SJRUEZUMEGBUCK-DSYRJCGVSA-N. The full InChI is InChI=1S/C19H27N3.C8H17N.C2H2/c1-4-7-10-15-11-8-12-16(13-15)20-14-19-21-17(6-3)18(22-19)9-5-2;1-3-4-5-6-7-8(2)9;1-2/h4-7,9-10,16,20H,3,8,11-14H2,1-2H3,(H,21,22);3,8H,1,4-7,9H2,2H3;1-2H/b7-4-,9-5-,15-10-;;.
What are the key properties of acetylene;(3Z)-3-[(Z)-but-2-enylidene]-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]cyclohexan-1-amine;oct-7-en-2-amine?
acetylene;(3Z)-3-[(Z)-but-2-enylidene]-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]cyclohexan-1-amine;oct-7-en-2-amine has a molecular weight of 450.72 g/mol, XLogP of 6.95, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(3Z)-3-[(Z)-but-2-enylidene]-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]cyclohexan-1-amine;oct-7-en-2-amine is sourced from PubChem (CID 142260723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).