3-methylidene-1-N-[[3-[[[(4E)-5-methyl-6-[[(1R)-1-(5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethyl]amino]-3-prop-1-en-2-yliminohepta-1,4,6-trien-2-yl]amino]methyl]phenyl]methyl]cyclobutene-1,2-diamine;2-methylpent-2-ene

C42H57N5 — CID 143343328

About 3-methylidene-1-N-[[3-[[[(4E)-5-methyl-6-[[(1R)-1-(5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethyl]amino]-3-prop-1-en-2-yliminohepta-1,4,6-trien-2-yl]amino]methyl]phenyl]methyl]cyclobutene-1,2-diamine;2-methylpent-2-ene

3-methylidene-1-N-[[3-[[[(4E)-5-methyl-6-[[(1R)-1-(5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethyl]amino]-3-prop-1-en-2-yliminohepta-1,4,6-trien-2-yl]amino]methyl]phenyl]methyl]cyclobutene-1,2-diamine;2-methylpent-2-ene (PubChem CID 143343328) has the molecular formula C42H57N5 and a molecular weight of 631.95 g/mol. Its IUPAC name is 3-methylidene-1-N-[[3-[[[(4E)-5-methyl-6-[[(1R)-1-(5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethyl]amino]-3-prop-1-en-2-yliminohepta-1,4,6-trien-2-yl]amino]methyl]phenyl]methyl]cyclobutene-1,2-diamine;2-methylpent-2-ene.

Molecular Properties

• Compound Name: 3-methylidene-1-N-[[3-[[[(4E)-5-methyl-6-[[(1R)-1-(5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethyl]amino]-3-prop-1-en-2-yliminohepta-1,4,6-trien-2-yl]amino]methyl]phenyl]methyl]cyclobutene-1,2-diamine;2-methylpent-2-ene
• PubChem CID: 143343328
• Molecular Formula: C42H57N5
• Molecular Weight: 631.95 g/mol
• Exact Mass: 631.46
• IUPAC Name: 3-methylidene-1-N-[[3-[[[(4E)-5-methyl-6-[[(1R)-1-(5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethyl]amino]-3-prop-1-en-2-yliminohepta-1,4,6-trien-2-yl]amino]methyl]phenyl]methyl]cyclobutene-1,2-diamine;2-methylpent-2-ene
• SMILES: C=C(C)/N=C(/C=C(\C)C(=C)N[C@H](C)C1=CCC=C(C(=C)C)C=C1)C(=C)NCc1cccc(CNC2=C(N)C(=C)C2)c1.CCC=C(C)C
• InChI: InChI=1S/C36H45N5.C6H12/c1-23(2)32-14-11-15-33(17-16-32)28(8)41-27(7)25(5)18-34(40-24(3)4)29(9)38-21-30-12-10-13-31(20-30)22-39-35-19-26(6)36(35)37;1-4-5-6(2)3/h10,12-18,20,28,38-39,41H,1,3,6-7,9,11,19,21-22,37H2,2,4-5,8H3;5H,4H2,1-3H3/b25-18+,40-34-;/t28-;/m1./s1
• InChIKey: GBQVGFAXGTZUJZ-MRWCVILQSA-N
• XLogP: 9.67
• TPSA: 74.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.95
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 3-methylidene-1-N-[[3-[[[(4E)-5-methyl-6-[[(1R)-1-(5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethyl]amino]-3-prop-1-en-2-yliminohepta-1,4,6-trien-2-yl]amino]methyl]phenyl]methyl]cyclobutene-1,2-diamine;2-methylpent-2-ene?

The IUPAC name of 3-methylidene-1-N-[[3-[[[(4E)-5-methyl-6-[[(1R)-1-(5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethyl]amino]-3-prop-1-en-2-yliminohepta-1,4,6-trien-2-yl]amino]methyl]phenyl]methyl]cyclobutene-1,2-diamine;2-methylpent-2-ene (CID 143343328) is 3-methylidene-1-N-[[3-[[[(4E)-5-methyl-6-[[(1R)-1-(5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethyl]amino]-3-prop-1-en-2-yliminohepta-1,4,6-trien-2-yl]amino]methyl]phenyl]methyl]cyclobutene-1,2-diamine;2-methylpent-2-ene.

What is the SMILES notation for 3-methylidene-1-N-[[3-[[[(4E)-5-methyl-6-[[(1R)-1-(5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethyl]amino]-3-prop-1-en-2-yliminohepta-1,4,6-trien-2-yl]amino]methyl]phenyl]methyl]cyclobutene-1,2-diamine;2-methylpent-2-ene?

The canonical SMILES for 3-methylidene-1-N-[[3-[[[(4E)-5-methyl-6-[[(1R)-1-(5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethyl]amino]-3-prop-1-en-2-yliminohepta-1,4,6-trien-2-yl]amino]methyl]phenyl]methyl]cyclobutene-1,2-diamine;2-methylpent-2-ene is C=C(C)/N=C(/C=C(\C)C(=C)N[C@H](C)C1=CCC=C(C(=C)C)C=C1)C(=C)NCc1cccc(CNC2=C(N)C(=C)C2)c1.CCC=C(C)C.

What is the InChIKey of 3-methylidene-1-N-[[3-[[[(4E)-5-methyl-6-[[(1R)-1-(5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethyl]amino]-3-prop-1-en-2-yliminohepta-1,4,6-trien-2-yl]amino]methyl]phenyl]methyl]cyclobutene-1,2-diamine;2-methylpent-2-ene?

The InChIKey is GBQVGFAXGTZUJZ-MRWCVILQSA-N. The full InChI is InChI=1S/C36H45N5.C6H12/c1-23(2)32-14-11-15-33(17-16-32)28(8)41-27(7)25(5)18-34(40-24(3)4)29(9)38-21-30-12-10-13-31(20-30)22-39-35-19-26(6)36(35)37;1-4-5-6(2)3/h10,12-18,20,28,38-39,41H,1,3,6-7,9,11,19,21-22,37H2,2,4-5,8H3;5H,4H2,1-3H3/b25-18+,40-34-;/t28-;/m1./s1.

What are the key properties of 3-methylidene-1-N-[[3-[[[(4E)-5-methyl-6-[[(1R)-1-(5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethyl]amino]-3-prop-1-en-2-yliminohepta-1,4,6-trien-2-yl]amino]methyl]phenyl]methyl]cyclobutene-1,2-diamine;2-methylpent-2-ene?

3-methylidene-1-N-[[3-[[[(4E)-5-methyl-6-[[(1R)-1-(5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethyl]amino]-3-prop-1-en-2-yliminohepta-1,4,6-trien-2-yl]amino]methyl]phenyl]methyl]cyclobutene-1,2-diamine;2-methylpent-2-ene has a molecular weight of 631.95 g/mol, XLogP of 9.67, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylidene-1-N-[[3-[[[(4E)-5-methyl-6-[[(1R)-1-(5-prop-1-en-2-ylcyclohepta-1,4,6-trien-1-yl)ethyl]amino]-3-prop-1-en-2-yliminohepta-1,4,6-trien-2-yl]amino]methyl]phenyl]methyl]cyclobutene-1,2-diamine;2-methylpent-2-ene is sourced from PubChem (CID 143343328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).