4,4-dimethyl-3-methylidene-N-[[2-methyl-6-[[[(3E)-3-[(E)-2-methyl-1-[methyl(3-methylbut-3-en-2-yl)amino]but-1-en-3-ynyl]iminobut-1-en-2-yl]amino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobuten-1-amine;2-methylprop-1-ene

C36H52N4 — CID 143342698

About 4,4-dimethyl-3-methylidene-N-[[2-methyl-6-[[[(3E)-3-[(E)-2-methyl-1-[methyl(3-methylbut-3-en-2-yl)amino]but-1-en-3-ynyl]iminobut-1-en-2-yl]amino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobuten-1-amine;2-methylprop-1-ene

4,4-dimethyl-3-methylidene-N-[[2-methyl-6-[[[(3E)-3-[(E)-2-methyl-1-[methyl(3-methylbut-3-en-2-yl)amino]but-1-en-3-ynyl]iminobut-1-en-2-yl]amino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobuten-1-amine;2-methylprop-1-ene (PubChem CID 143342698) has the molecular formula C36H52N4 and a molecular weight of 540.84 g/mol. Its IUPAC name is 4,4-dimethyl-3-methylidene-N-[[2-methyl-6-[[[(3E)-3-[(E)-2-methyl-1-[methyl(3-methylbut-3-en-2-yl)amino]but-1-en-3-ynyl]iminobut-1-en-2-yl]amino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobuten-1-amine;2-methylprop-1-ene.

Molecular Properties

• Compound Name: 4,4-dimethyl-3-methylidene-N-[[2-methyl-6-[[[(3E)-3-[(E)-2-methyl-1-[methyl(3-methylbut-3-en-2-yl)amino]but-1-en-3-ynyl]iminobut-1-en-2-yl]amino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobuten-1-amine;2-methylprop-1-ene
• PubChem CID: 143342698
• Molecular Formula: C36H52N4
• Molecular Weight: 540.84 g/mol
• Exact Mass: 540.42
• IUPAC Name: 4,4-dimethyl-3-methylidene-N-[[2-methyl-6-[[[(3E)-3-[(E)-2-methyl-1-[methyl(3-methylbut-3-en-2-yl)amino]but-1-en-3-ynyl]iminobut-1-en-2-yl]amino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobuten-1-amine;2-methylprop-1-ene
• SMILES: C#C/C(C)=C(/N=C(\C)C(=C)NCC1=CC(CNC2=CC(=C)C2(C)C)=C(C)C=CC1)N(C)C(C)C(=C)C.C=C(C)C
• InChI: InChI=1S/C32H44N4.C4H8/c1-13-22(4)31(36(12)27(9)21(2)3)35-26(8)25(7)33-19-28-16-14-15-23(5)29(18-28)20-34-30-17-24(6)32(30,10)11;1-4(2)3/h1,14-15,17-18,27,33-34H,2,6-7,16,19-20H2,3-5,8-12H3;1H2,2-3H3/b31-22-,35-26+
• InChIKey: LVVAGOGDLNVDHO-RWZGWQARSA-N
• XLogP: 8.17
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.84
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-methylidene-N-[[2-methyl-6-[[[(3E)-3-[(E)-2-methyl-1-[methyl(3-methylbut-3-en-2-yl)amino]but-1-en-3-ynyl]iminobut-1-en-2-yl]amino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobuten-1-amine;2-methylprop-1-ene?

The IUPAC name of 4,4-dimethyl-3-methylidene-N-[[2-methyl-6-[[[(3E)-3-[(E)-2-methyl-1-[methyl(3-methylbut-3-en-2-yl)amino]but-1-en-3-ynyl]iminobut-1-en-2-yl]amino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobuten-1-amine;2-methylprop-1-ene (CID 143342698) is 4,4-dimethyl-3-methylidene-N-[[2-methyl-6-[[[(3E)-3-[(E)-2-methyl-1-[methyl(3-methylbut-3-en-2-yl)amino]but-1-en-3-ynyl]iminobut-1-en-2-yl]amino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobuten-1-amine;2-methylprop-1-ene.

What is the SMILES notation for 4,4-dimethyl-3-methylidene-N-[[2-methyl-6-[[[(3E)-3-[(E)-2-methyl-1-[methyl(3-methylbut-3-en-2-yl)amino]but-1-en-3-ynyl]iminobut-1-en-2-yl]amino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobuten-1-amine;2-methylprop-1-ene?

The canonical SMILES for 4,4-dimethyl-3-methylidene-N-[[2-methyl-6-[[[(3E)-3-[(E)-2-methyl-1-[methyl(3-methylbut-3-en-2-yl)amino]but-1-en-3-ynyl]iminobut-1-en-2-yl]amino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobuten-1-amine;2-methylprop-1-ene is C#C/C(C)=C(/N=C(\C)C(=C)NCC1=CC(CNC2=CC(=C)C2(C)C)=C(C)C=CC1)N(C)C(C)C(=C)C.C=C(C)C.

What is the InChIKey of 4,4-dimethyl-3-methylidene-N-[[2-methyl-6-[[[(3E)-3-[(E)-2-methyl-1-[methyl(3-methylbut-3-en-2-yl)amino]but-1-en-3-ynyl]iminobut-1-en-2-yl]amino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobuten-1-amine;2-methylprop-1-ene?

The InChIKey is LVVAGOGDLNVDHO-RWZGWQARSA-N. The full InChI is InChI=1S/C32H44N4.C4H8/c1-13-22(4)31(36(12)27(9)21(2)3)35-26(8)25(7)33-19-28-16-14-15-23(5)29(18-28)20-34-30-17-24(6)32(30,10)11;1-4(2)3/h1,14-15,17-18,27,33-34H,2,6-7,16,19-20H2,3-5,8-12H3;1H2,2-3H3/b31-22-,35-26+;.

What are the key properties of 4,4-dimethyl-3-methylidene-N-[[2-methyl-6-[[[(3E)-3-[(E)-2-methyl-1-[methyl(3-methylbut-3-en-2-yl)amino]but-1-en-3-ynyl]iminobut-1-en-2-yl]amino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobuten-1-amine;2-methylprop-1-ene?

4,4-dimethyl-3-methylidene-N-[[2-methyl-6-[[[(3E)-3-[(E)-2-methyl-1-[methyl(3-methylbut-3-en-2-yl)amino]but-1-en-3-ynyl]iminobut-1-en-2-yl]amino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobuten-1-amine;2-methylprop-1-ene has a molecular weight of 540.84 g/mol, XLogP of 8.17, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-dimethyl-3-methylidene-N-[[2-methyl-6-[[[(3E)-3-[(E)-2-methyl-1-[methyl(3-methylbut-3-en-2-yl)amino]but-1-en-3-ynyl]iminobut-1-en-2-yl]amino]methyl]cyclohepta-1,3,6-trien-1-yl]methyl]cyclobuten-1-amine;2-methylprop-1-ene is sourced from PubChem (CID 143342698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).