acetylene;heptane;2-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-1-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-4-yl]guanidine

C27H46N4 — CID 143590504

About acetylene;heptane;2-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-1-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-4-yl]guanidine

acetylene;heptane;2-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-1-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-4-yl]guanidine (PubChem CID 143590504) has the molecular formula C27H46N4 and a molecular weight of 426.69 g/mol. Its IUPAC name is acetylene;heptane;2-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-1-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-4-yl]guanidine.

Molecular Properties

• Compound Name: acetylene;heptane;2-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-1-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-4-yl]guanidine
• PubChem CID: 143590504
• Molecular Formula: C27H46N4
• Molecular Weight: 426.69 g/mol
• Exact Mass: 426.37
• IUPAC Name: acetylene;heptane;2-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-1-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-4-yl]guanidine
• SMILES: C#C.C=C/C=C(\C=C/CC(=C)C)N/C(N)=N/C=C(\C)CC(=C)NC.CCCCCCC
• InChI: InChI=1S/C18H28N4.C7H16.C2H2/c1-7-9-17(11-8-10-14(2)3)22-18(19)21-13-15(4)12-16(5)20-6;1-3-5-7-6-4-2;1-2/h7-9,11,13,20H,1-2,5,10,12H2,3-4,6H3,(H3,19,21,22);3-7H2,1-2H3;1-2H/b11-8-,15-13+,17-9+
• InChIKey: MTYZOJMASQQEFS-POXXPTDXSA-N
• XLogP: 6.74
• TPSA: 62.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.69
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;heptane;2-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-1-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-4-yl]guanidine?

The IUPAC name of acetylene;heptane;2-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-1-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-4-yl]guanidine (CID 143590504) is acetylene;heptane;2-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-1-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-4-yl]guanidine.

What is the SMILES notation for acetylene;heptane;2-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-1-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-4-yl]guanidine?

The canonical SMILES for acetylene;heptane;2-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-1-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-4-yl]guanidine is C#C.C=C/C=C(\C=C/CC(=C)C)N/C(N)=N/C=C(\C)CC(=C)NC.CCCCCCC.

What is the InChIKey of acetylene;heptane;2-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-1-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-4-yl]guanidine?

The InChIKey is MTYZOJMASQQEFS-POXXPTDXSA-N. The full InChI is InChI=1S/C18H28N4.C7H16.C2H2/c1-7-9-17(11-8-10-14(2)3)22-18(19)21-13-15(4)12-16(5)20-6;1-3-5-7-6-4-2;1-2/h7-9,11,13,20H,1-2,5,10,12H2,3-4,6H3,(H3,19,21,22);3-7H2,1-2H3;1-2H/b11-8-,15-13+,17-9+;;.

What are the key properties of acetylene;heptane;2-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-1-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-4-yl]guanidine?

acetylene;heptane;2-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-1-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-4-yl]guanidine has a molecular weight of 426.69 g/mol, XLogP of 6.74, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;heptane;2-[(1E)-2-methyl-4-(methylamino)penta-1,4-dienyl]-1-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-4-yl]guanidine is sourced from PubChem (CID 143590504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).