1-ethyl-6-methyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium

C26H29N2+ — CID 3446881

About 1-ethyl-6-methyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium

1-ethyl-6-methyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium (PubChem CID 3446881) has the molecular formula C26H29N2+ and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-ethyl-6-methyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium.

Molecular Properties

• Compound Name: 1-ethyl-6-methyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium
• PubChem CID: 3446881
• Molecular Formula: C26H29N2+
• Molecular Weight: 369.53 g/mol
• Exact Mass: 369.23
• IUPAC Name: 1-ethyl-6-methyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium
• SMILES: CC[n+]1c(C=CC=C2N(C)c3ccccc3C2(C)C)ccc2cc(C)ccc21
• InChI: InChI=1S/C26H29N2/c1-6-28-21(16-15-20-18-19(2)14-17-23(20)28)10-9-13-25-26(3,4)22-11-7-8-12-24(22)27(25)5/h7-18H,6H2,1-5H3/q+1
• InChIKey: XVTBWDIWHHIYFC-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 7.12 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.53
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium?

The IUPAC name of 1-ethyl-6-methyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium (CID 3446881) is 1-ethyl-6-methyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium.

What is the SMILES notation for 1-ethyl-6-methyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium?

The canonical SMILES for 1-ethyl-6-methyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium is CC[n+]1c(C=CC=C2N(C)c3ccccc3C2(C)C)ccc2cc(C)ccc21.

What is the InChIKey of 1-ethyl-6-methyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium?

The InChIKey is XVTBWDIWHHIYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N2/c1-6-28-21(16-15-20-18-19(2)14-17-23(20)28)10-9-13-25-26(3,4)22-11-7-8-12-24(22)27(25)5/h7-18H,6H2,1-5H3/q+1.

What are the key properties of 1-ethyl-6-methyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium?

1-ethyl-6-methyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium has a molecular weight of 369.53 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-methyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium is sourced from PubChem (CID 3446881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).