[4-[[4-(diethylamino)phenyl]-[(9Z)-4-(ethylamino)-8H-benzo[8]annulen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium

C36H44N3+ — CID 59104854

About [4-[[4-(diethylamino)phenyl]-[(9Z)-4-(ethylamino)-8H-benzo[8]annulen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium

[4-[[4-(diethylamino)phenyl]-[(9Z)-4-(ethylamino)-8H-benzo[8]annulen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium (PubChem CID 59104854) has the molecular formula C36H44N3+ and a molecular weight of 518.77 g/mol. Its IUPAC name is [4-[[4-(diethylamino)phenyl]-[(9Z)-4-(ethylamino)-8H-benzo[8]annulen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium.

Molecular Properties

• Compound Name: [4-[[4-(diethylamino)phenyl]-[(9Z)-4-(ethylamino)-8H-benzo[8]annulen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium
• PubChem CID: 59104854
• Molecular Formula: C36H44N3+
• Molecular Weight: 518.77 g/mol
• Exact Mass: 518.35
• IUPAC Name: [4-[[4-(diethylamino)phenyl]-[(9Z)-4-(ethylamino)-8H-benzo[8]annulen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium
• SMILES: CCC[N+](CC)=C1C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(NCC)c3c2/C=C\CC=C=C3)C=C1
• InChI: InChI=1S/C36H43N3/c1-6-27-39(10-5)31-23-19-29(20-24-31)36(28-17-21-30(22-18-28)38(8-3)9-4)34-25-26-35(37-7-2)33-16-14-12-11-13-15-32(33)34/h12-13,15-26H,6-11,27H2,1-5H3/p+1/b15-13-
• InChIKey: OFZMQFCMDMCDJU-SQFISAMPSA-O
• XLogP: 8.36
• TPSA: 18.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.77
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(diethylamino)phenyl]-[(9Z)-4-(ethylamino)-8H-benzo[8]annulen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium?

The IUPAC name of [4-[[4-(diethylamino)phenyl]-[(9Z)-4-(ethylamino)-8H-benzo[8]annulen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium (CID 59104854) is [4-[[4-(diethylamino)phenyl]-[(9Z)-4-(ethylamino)-8H-benzo[8]annulen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium.

What is the SMILES notation for [4-[[4-(diethylamino)phenyl]-[(9Z)-4-(ethylamino)-8H-benzo[8]annulen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium?

The canonical SMILES for [4-[[4-(diethylamino)phenyl]-[(9Z)-4-(ethylamino)-8H-benzo[8]annulen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium is CCC[N+](CC)=C1C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(NCC)c3c2/C=C\CC=C=C3)C=C1.

What is the InChIKey of [4-[[4-(diethylamino)phenyl]-[(9Z)-4-(ethylamino)-8H-benzo[8]annulen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium?

The InChIKey is OFZMQFCMDMCDJU-SQFISAMPSA-O. The full InChI is InChI=1S/C36H43N3/c1-6-27-39(10-5)31-23-19-29(20-24-31)36(28-17-21-30(22-18-28)38(8-3)9-4)34-25-26-35(37-7-2)33-16-14-12-11-13-15-32(33)34/h12-13,15-26H,6-11,27H2,1-5H3/p+1/b15-13-.

What are the key properties of [4-[[4-(diethylamino)phenyl]-[(9Z)-4-(ethylamino)-8H-benzo[8]annulen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium?

[4-[[4-(diethylamino)phenyl]-[(9Z)-4-(ethylamino)-8H-benzo[8]annulen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium has a molecular weight of 518.77 g/mol, XLogP of 8.36, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(diethylamino)phenyl]-[(9Z)-4-(ethylamino)-8H-benzo[8]annulen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium is sourced from PubChem (CID 59104854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).