2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-propylindol-1-ium

C37H39N2+ — CID 59307304

About 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-propylindol-1-ium

2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-propylindol-1-ium (PubChem CID 59307304) has the molecular formula C37H39N2+ and a molecular weight of 511.73 g/mol. Its IUPAC name is 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-propylindol-1-ium.

Molecular Properties

• Compound Name: 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-propylindol-1-ium
• PubChem CID: 59307304
• Molecular Formula: C37H39N2+
• Molecular Weight: 511.73 g/mol
• Exact Mass: 511.31
• IUPAC Name: 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-propylindol-1-ium
• SMILES: CCC[N+]1=C(/C=C/C=C2/N(C)c3ccccc3C2(C)Cc2ccc3ccccc3c2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C37H39N2/c1-6-24-39-33-19-12-9-16-30(33)36(2,3)34(39)20-13-21-35-37(4,31-17-10-11-18-32(31)38(35)5)26-27-22-23-28-14-7-8-15-29(28)25-27/h7-23,25H,6,24,26H2,1-5H3/q+1
• InChIKey: FXCIEBDCHVWERQ-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.73
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-propylindol-1-ium?

The IUPAC name of 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-propylindol-1-ium (CID 59307304) is 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-propylindol-1-ium.

What is the SMILES notation for 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-propylindol-1-ium?

The canonical SMILES for 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-propylindol-1-ium is CCC[N+]1=C(/C=C/C=C2/N(C)c3ccccc3C2(C)Cc2ccc3ccccc3c2)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-propylindol-1-ium?

The InChIKey is FXCIEBDCHVWERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N2/c1-6-24-39-33-19-12-9-16-30(33)36(2,3)34(39)20-13-21-35-37(4,31-17-10-11-18-32(31)38(35)5)26-27-22-23-28-14-7-8-15-29(28)25-27/h7-23,25H,6,24,26H2,1-5H3/q+1.

What are the key properties of 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-propylindol-1-ium?

2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-propylindol-1-ium has a molecular weight of 511.73 g/mol, XLogP of 8.72, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-propylindol-1-ium is sourced from PubChem (CID 59307304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).