10-ethynyl-3-methyl-N-[(4E,6Z)-8-methyldeca-1,4,6-trien-4-yl]-9-[(Z)-prop-1-enyl]cyclodeca-1,3,5,7,9-pentaen-1-amine

C27H33N — CID 142873318

About 10-ethynyl-3-methyl-N-[(4E,6Z)-8-methyldeca-1,4,6-trien-4-yl]-9-[(Z)-prop-1-enyl]cyclodeca-1,3,5,7,9-pentaen-1-amine

10-ethynyl-3-methyl-N-[(4E,6Z)-8-methyldeca-1,4,6-trien-4-yl]-9-[(Z)-prop-1-enyl]cyclodeca-1,3,5,7,9-pentaen-1-amine (PubChem CID 142873318) has the molecular formula C27H33N and a molecular weight of 371.57 g/mol. Its IUPAC name is 10-ethynyl-3-methyl-N-[(4E,6Z)-8-methyldeca-1,4,6-trien-4-yl]-9-[(Z)-prop-1-enyl]cyclodeca-1,3,5,7,9-pentaen-1-amine.

Molecular Properties

• Compound Name: 10-ethynyl-3-methyl-N-[(4E,6Z)-8-methyldeca-1,4,6-trien-4-yl]-9-[(Z)-prop-1-enyl]cyclodeca-1,3,5,7,9-pentaen-1-amine
• PubChem CID: 142873318
• Molecular Formula: C27H33N
• Molecular Weight: 371.57 g/mol
• Exact Mass: 371.26
• IUPAC Name: 10-ethynyl-3-methyl-N-[(4E,6Z)-8-methyldeca-1,4,6-trien-4-yl]-9-[(Z)-prop-1-enyl]cyclodeca-1,3,5,7,9-pentaen-1-amine
• SMILES: C#Cc1c(/C=C\C)cccccc(C)cc1N/C(=C/C=C\C(C)CC)CC=C
• InChI: InChI=1S/C27H33N/c1-7-15-24-19-13-11-12-17-23(6)21-27(26(24)10-4)28-25(16-8-2)20-14-18-22(5)9-3/h4,7-8,11-15,17-22,28H,2,9,16H2,1,3,5-6H3/b12-11-,13-11-,15-7-,17-12-,18-14-,19-13+,23-17+,23-21+,24-19+,25-20+,26-24-,27-21+,27-26+
• InChIKey: NDHXHMNLGQXGEJ-BOURLDOYSA-N
• XLogP: 7.61
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.57
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-ethynyl-3-methyl-N-[(4E,6Z)-8-methyldeca-1,4,6-trien-4-yl]-9-[(Z)-prop-1-enyl]cyclodeca-1,3,5,7,9-pentaen-1-amine?

The IUPAC name of 10-ethynyl-3-methyl-N-[(4E,6Z)-8-methyldeca-1,4,6-trien-4-yl]-9-[(Z)-prop-1-enyl]cyclodeca-1,3,5,7,9-pentaen-1-amine (CID 142873318) is 10-ethynyl-3-methyl-N-[(4E,6Z)-8-methyldeca-1,4,6-trien-4-yl]-9-[(Z)-prop-1-enyl]cyclodeca-1,3,5,7,9-pentaen-1-amine.

What is the SMILES notation for 10-ethynyl-3-methyl-N-[(4E,6Z)-8-methyldeca-1,4,6-trien-4-yl]-9-[(Z)-prop-1-enyl]cyclodeca-1,3,5,7,9-pentaen-1-amine?

The canonical SMILES for 10-ethynyl-3-methyl-N-[(4E,6Z)-8-methyldeca-1,4,6-trien-4-yl]-9-[(Z)-prop-1-enyl]cyclodeca-1,3,5,7,9-pentaen-1-amine is C#Cc1c(/C=C\C)cccccc(C)cc1N/C(=C/C=C\C(C)CC)CC=C.

What is the InChIKey of 10-ethynyl-3-methyl-N-[(4E,6Z)-8-methyldeca-1,4,6-trien-4-yl]-9-[(Z)-prop-1-enyl]cyclodeca-1,3,5,7,9-pentaen-1-amine?

The InChIKey is NDHXHMNLGQXGEJ-BOURLDOYSA-N. The full InChI is InChI=1S/C27H33N/c1-7-15-24-19-13-11-12-17-23(6)21-27(26(24)10-4)28-25(16-8-2)20-14-18-22(5)9-3/h4,7-8,11-15,17-22,28H,2,9,16H2,1,3,5-6H3/b12-11-,13-11-,15-7-,17-12-,18-14-,19-13+,23-17+,23-21+,24-19+,25-20+,26-24-,27-21+,27-26+.

What are the key properties of 10-ethynyl-3-methyl-N-[(4E,6Z)-8-methyldeca-1,4,6-trien-4-yl]-9-[(Z)-prop-1-enyl]cyclodeca-1,3,5,7,9-pentaen-1-amine?

10-ethynyl-3-methyl-N-[(4E,6Z)-8-methyldeca-1,4,6-trien-4-yl]-9-[(Z)-prop-1-enyl]cyclodeca-1,3,5,7,9-pentaen-1-amine has a molecular weight of 371.57 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-ethynyl-3-methyl-N-[(4E,6Z)-8-methyldeca-1,4,6-trien-4-yl]-9-[(Z)-prop-1-enyl]cyclodeca-1,3,5,7,9-pentaen-1-amine is sourced from PubChem (CID 142873318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).