2-[(E,3E)-3-[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-3-methyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium

C30H41N2O+ — CID 59347588

About 2-[(E,3E)-3-[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-3-methyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium

2-[(E,3E)-3-[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-3-methyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium (PubChem CID 59347588) has the molecular formula C30H41N2O+ and a molecular weight of 445.67 g/mol. Its IUPAC name is 2-[(E,3E)-3-[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-3-methyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium.

Molecular Properties

• Compound Name: 2-[(E,3E)-3-[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-3-methyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium
• PubChem CID: 59347588
• Molecular Formula: C30H41N2O+
• Molecular Weight: 445.67 g/mol
• Exact Mass: 445.32
• IUPAC Name: 2-[(E,3E)-3-[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-3-methyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium
• SMILES: CC(C)CCN1/C(=C/C=C/C2=[N+](C)CCO2)C(C)(CCCCC2C=CC=C2)c2ccccc21
• InChI: InChI=1S/C30H41N2O/c1-24(2)19-21-32-27-16-8-7-15-26(27)30(3,20-10-9-14-25-12-5-6-13-25)28(32)17-11-18-29-31(4)22-23-33-29/h5-8,11-13,15-18,24-25H,9-10,14,19-23H2,1-4H3/q+1
• InChIKey: WMVOHOIMEGRAQY-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 15.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.67
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3E)-3-[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-3-methyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium?

The IUPAC name of 2-[(E,3E)-3-[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-3-methyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium (CID 59347588) is 2-[(E,3E)-3-[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-3-methyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium.

What is the SMILES notation for 2-[(E,3E)-3-[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-3-methyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium?

The canonical SMILES for 2-[(E,3E)-3-[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-3-methyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium is CC(C)CCN1/C(=C/C=C/C2=[N+](C)CCO2)C(C)(CCCCC2C=CC=C2)c2ccccc21.

What is the InChIKey of 2-[(E,3E)-3-[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-3-methyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium?

The InChIKey is WMVOHOIMEGRAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N2O/c1-24(2)19-21-32-27-16-8-7-15-26(27)30(3,20-10-9-14-25-12-5-6-13-25)28(32)17-11-18-29-31(4)22-23-33-29/h5-8,11-13,15-18,24-25H,9-10,14,19-23H2,1-4H3/q+1.

What are the key properties of 2-[(E,3E)-3-[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-3-methyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium?

2-[(E,3E)-3-[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-3-methyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium has a molecular weight of 445.67 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,3E)-3-[3-(4-cyclopenta-2,4-dien-1-ylbutyl)-3-methyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-3-methyl-4,5-dihydro-1,3-oxazol-3-ium is sourced from PubChem (CID 59347588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).