N-[[5-[(Z,3Z,4E)-3-butan-2-ylidene-4-ethylidene-5-methyliminooct-6-enyl]-2-propylcyclohepta-1,4,6-trien-1-yl]methyl]-N-methylethanamine

C29H46N2 — CID 139353526

About N-[[5-[(Z,3Z,4E)-3-butan-2-ylidene-4-ethylidene-5-methyliminooct-6-enyl]-2-propylcyclohepta-1,4,6-trien-1-yl]methyl]-N-methylethanamine

N-[[5-[(Z,3Z,4E)-3-butan-2-ylidene-4-ethylidene-5-methyliminooct-6-enyl]-2-propylcyclohepta-1,4,6-trien-1-yl]methyl]-N-methylethanamine (PubChem CID 139353526) has the molecular formula C29H46N2 and a molecular weight of 422.70 g/mol. Its IUPAC name is N-[[5-[(Z,3Z,4E)-3-butan-2-ylidene-4-ethylidene-5-methyliminooct-6-enyl]-2-propylcyclohepta-1,4,6-trien-1-yl]methyl]-N-methylethanamine.

Molecular Properties

• Compound Name: N-[[5-[(Z,3Z,4E)-3-butan-2-ylidene-4-ethylidene-5-methyliminooct-6-enyl]-2-propylcyclohepta-1,4,6-trien-1-yl]methyl]-N-methylethanamine
• PubChem CID: 139353526
• Molecular Formula: C29H46N2
• Molecular Weight: 422.70 g/mol
• Exact Mass: 422.37
• IUPAC Name: N-[[5-[(Z,3Z,4E)-3-butan-2-ylidene-4-ethylidene-5-methyliminooct-6-enyl]-2-propylcyclohepta-1,4,6-trien-1-yl]methyl]-N-methylethanamine
• SMILES: C/C=C\C(=N/C)C(=C\C)\C(CCC1=CCC(CCC)=C(CN(C)CC)C=C1)=C(\C)CC
• InChI: InChI=1S/C29H46N2/c1-9-14-25-19-16-24(17-20-26(25)22-31(8)13-5)18-21-28(23(6)11-3)27(12-4)29(30-7)15-10-2/h10,12,15-17,20H,9,11,13-14,18-19,21-22H2,1-8H3/b15-10-,27-12+,28-23-,30-29+
• InChIKey: HODAXTLWYDOWRL-QXSYZMEISA-N
• XLogP: 8.02
• TPSA: 15.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.70
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(Z,3Z,4E)-3-butan-2-ylidene-4-ethylidene-5-methyliminooct-6-enyl]-2-propylcyclohepta-1,4,6-trien-1-yl]methyl]-N-methylethanamine?

The IUPAC name of N-[[5-[(Z,3Z,4E)-3-butan-2-ylidene-4-ethylidene-5-methyliminooct-6-enyl]-2-propylcyclohepta-1,4,6-trien-1-yl]methyl]-N-methylethanamine (CID 139353526) is N-[[5-[(Z,3Z,4E)-3-butan-2-ylidene-4-ethylidene-5-methyliminooct-6-enyl]-2-propylcyclohepta-1,4,6-trien-1-yl]methyl]-N-methylethanamine.

What is the SMILES notation for N-[[5-[(Z,3Z,4E)-3-butan-2-ylidene-4-ethylidene-5-methyliminooct-6-enyl]-2-propylcyclohepta-1,4,6-trien-1-yl]methyl]-N-methylethanamine?

The canonical SMILES for N-[[5-[(Z,3Z,4E)-3-butan-2-ylidene-4-ethylidene-5-methyliminooct-6-enyl]-2-propylcyclohepta-1,4,6-trien-1-yl]methyl]-N-methylethanamine is C/C=C\C(=N/C)C(=C\C)\C(CCC1=CCC(CCC)=C(CN(C)CC)C=C1)=C(\C)CC.

What is the InChIKey of N-[[5-[(Z,3Z,4E)-3-butan-2-ylidene-4-ethylidene-5-methyliminooct-6-enyl]-2-propylcyclohepta-1,4,6-trien-1-yl]methyl]-N-methylethanamine?

The InChIKey is HODAXTLWYDOWRL-QXSYZMEISA-N. The full InChI is InChI=1S/C29H46N2/c1-9-14-25-19-16-24(17-20-26(25)22-31(8)13-5)18-21-28(23(6)11-3)27(12-4)29(30-7)15-10-2/h10,12,15-17,20H,9,11,13-14,18-19,21-22H2,1-8H3/b15-10-,27-12+,28-23-,30-29+.

What are the key properties of N-[[5-[(Z,3Z,4E)-3-butan-2-ylidene-4-ethylidene-5-methyliminooct-6-enyl]-2-propylcyclohepta-1,4,6-trien-1-yl]methyl]-N-methylethanamine?

N-[[5-[(Z,3Z,4E)-3-butan-2-ylidene-4-ethylidene-5-methyliminooct-6-enyl]-2-propylcyclohepta-1,4,6-trien-1-yl]methyl]-N-methylethanamine has a molecular weight of 422.70 g/mol, XLogP of 8.02, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(Z,3Z,4E)-3-butan-2-ylidene-4-ethylidene-5-methyliminooct-6-enyl]-2-propylcyclohepta-1,4,6-trien-1-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 139353526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).