but-1-enyl-[4-ethyl-5-(5-methylcyclohexa-1,3-dien-1-yl)-3-[1-(methylideneamino)ethylidene]hexa-1,5-dienyl]-methylideneazanium

C23H33N2+ — CID 123817648

About but-1-enyl-[4-ethyl-5-(5-methylcyclohexa-1,3-dien-1-yl)-3-[1-(methylideneamino)ethylidene]hexa-1,5-dienyl]-methylideneazanium

but-1-enyl-[4-ethyl-5-(5-methylcyclohexa-1,3-dien-1-yl)-3-[1-(methylideneamino)ethylidene]hexa-1,5-dienyl]-methylideneazanium (PubChem CID 123817648) has the molecular formula C23H33N2+ and a molecular weight of 337.53 g/mol. Its IUPAC name is but-1-enyl-[4-ethyl-5-(5-methylcyclohexa-1,3-dien-1-yl)-3-[1-(methylideneamino)ethylidene]hexa-1,5-dienyl]-methylideneazanium.

Molecular Properties

• Compound Name: but-1-enyl-[4-ethyl-5-(5-methylcyclohexa-1,3-dien-1-yl)-3-[1-(methylideneamino)ethylidene]hexa-1,5-dienyl]-methylideneazanium
• PubChem CID: 123817648
• Molecular Formula: C23H33N2+
• Molecular Weight: 337.53 g/mol
• Exact Mass: 337.26
• IUPAC Name: but-1-enyl-[4-ethyl-5-(5-methylcyclohexa-1,3-dien-1-yl)-3-[1-(methylideneamino)ethylidene]hexa-1,5-dienyl]-methylideneazanium
• SMILES: C=NC(C)=C(C=C[N+](=C)C=CCC)C(CC)C(=C)C1=CC=CC(C)C1
• InChI: InChI=1S/C23H33N2/c1-8-10-15-25(7)16-14-23(20(5)24-6)22(9-2)19(4)21-13-11-12-18(3)17-21/h10-16,18,22H,4,6-9,17H2,1-3,5H3/q+1
• InChIKey: ITNUAUCKZTXCBW-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 15.37 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	337.53
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-1-enyl-[4-ethyl-5-(5-methylcyclohexa-1,3-dien-1-yl)-3-[1-(methylideneamino)ethylidene]hexa-1,5-dienyl]-methylideneazanium?

The IUPAC name of but-1-enyl-[4-ethyl-5-(5-methylcyclohexa-1,3-dien-1-yl)-3-[1-(methylideneamino)ethylidene]hexa-1,5-dienyl]-methylideneazanium (CID 123817648) is but-1-enyl-[4-ethyl-5-(5-methylcyclohexa-1,3-dien-1-yl)-3-[1-(methylideneamino)ethylidene]hexa-1,5-dienyl]-methylideneazanium.

What is the SMILES notation for but-1-enyl-[4-ethyl-5-(5-methylcyclohexa-1,3-dien-1-yl)-3-[1-(methylideneamino)ethylidene]hexa-1,5-dienyl]-methylideneazanium?

The canonical SMILES for but-1-enyl-[4-ethyl-5-(5-methylcyclohexa-1,3-dien-1-yl)-3-[1-(methylideneamino)ethylidene]hexa-1,5-dienyl]-methylideneazanium is C=NC(C)=C(C=C[N+](=C)C=CCC)C(CC)C(=C)C1=CC=CC(C)C1.

What is the InChIKey of but-1-enyl-[4-ethyl-5-(5-methylcyclohexa-1,3-dien-1-yl)-3-[1-(methylideneamino)ethylidene]hexa-1,5-dienyl]-methylideneazanium?

The InChIKey is ITNUAUCKZTXCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N2/c1-8-10-15-25(7)16-14-23(20(5)24-6)22(9-2)19(4)21-13-11-12-18(3)17-21/h10-16,18,22H,4,6-9,17H2,1-3,5H3/q+1.

What are the key properties of but-1-enyl-[4-ethyl-5-(5-methylcyclohexa-1,3-dien-1-yl)-3-[1-(methylideneamino)ethylidene]hexa-1,5-dienyl]-methylideneazanium?

but-1-enyl-[4-ethyl-5-(5-methylcyclohexa-1,3-dien-1-yl)-3-[1-(methylideneamino)ethylidene]hexa-1,5-dienyl]-methylideneazanium has a molecular weight of 337.53 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for but-1-enyl-[4-ethyl-5-(5-methylcyclohexa-1,3-dien-1-yl)-3-[1-(methylideneamino)ethylidene]hexa-1,5-dienyl]-methylideneazanium is sourced from PubChem (CID 123817648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).