tert-butyl N-methyl-N-[1-(1,3,3-trimethylindol-1-ium-2-yl)-7-(1,3,3-trimethylindol-2-ylidene)hepta-1,3,5-trien-4-yl]carbamate

C35H44N3O2+ — CID 72538738

About tert-butyl N-methyl-N-[1-(1,3,3-trimethylindol-1-ium-2-yl)-7-(1,3,3-trimethylindol-2-ylidene)hepta-1,3,5-trien-4-yl]carbamate

tert-butyl N-methyl-N-[1-(1,3,3-trimethylindol-1-ium-2-yl)-7-(1,3,3-trimethylindol-2-ylidene)hepta-1,3,5-trien-4-yl]carbamate (PubChem CID 72538738) has the molecular formula C35H44N3O2+ and a molecular weight of 538.76 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-(1,3,3-trimethylindol-1-ium-2-yl)-7-(1,3,3-trimethylindol-2-ylidene)hepta-1,3,5-trien-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[1-(1,3,3-trimethylindol-1-ium-2-yl)-7-(1,3,3-trimethylindol-2-ylidene)hepta-1,3,5-trien-4-yl]carbamate
• PubChem CID: 72538738
• Molecular Formula: C35H44N3O2+
• Molecular Weight: 538.76 g/mol
• Exact Mass: 538.34
• IUPAC Name: tert-butyl N-methyl-N-[1-(1,3,3-trimethylindol-1-ium-2-yl)-7-(1,3,3-trimethylindol-2-ylidene)hepta-1,3,5-trien-4-yl]carbamate
• SMILES: CN(C(=O)OC(C)(C)C)C(C=CC=C1N(C)c2ccccc2C1(C)C)=CC=CC1=[N+](C)c2ccccc2C1(C)C
• InChI: InChI=1S/C35H44N3O2/c1-33(2,3)40-32(39)36(8)25(17-15-23-30-34(4,5)26-19-11-13-21-28(26)37(30)9)18-16-24-31-35(6,7)27-20-12-14-22-29(27)38(31)10/h11-24H,1-10H3/q+1
• InChIKey: GWTMYSKIUOETHE-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 35.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.76
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 tert-butyl N-methyl-N-[1-(1,3,3-trimethylindol-1-ium-2-yl)-7-(1,3,3-trimethylindol-2-ylidene)hepta-1,3,5-trien-4-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[1-(1,3,3-trimethylindol-1-ium-2-yl)-7-(1,3,3-trimethylindol-2-ylidene)hepta-1,3,5-trien-4-yl]carbamate (CID 72538738) is tert-butyl N-methyl-N-[1-(1,3,3-trimethylindol-1-ium-2-yl)-7-(1,3,3-trimethylindol-2-ylidene)hepta-1,3,5-trien-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[1-(1,3,3-trimethylindol-1-ium-2-yl)-7-(1,3,3-trimethylindol-2-ylidene)hepta-1,3,5-trien-4-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[1-(1,3,3-trimethylindol-1-ium-2-yl)-7-(1,3,3-trimethylindol-2-ylidene)hepta-1,3,5-trien-4-yl]carbamate is CN(C(=O)OC(C)(C)C)C(C=CC=C1N(C)c2ccccc2C1(C)C)=CC=CC1=[N+](C)c2ccccc2C1(C)C.

What is the InChIKey of tert-butyl N-methyl-N-[1-(1,3,3-trimethylindol-1-ium-2-yl)-7-(1,3,3-trimethylindol-2-ylidene)hepta-1,3,5-trien-4-yl]carbamate?

The InChIKey is GWTMYSKIUOETHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N3O2/c1-33(2,3)40-32(39)36(8)25(17-15-23-30-34(4,5)26-19-11-13-21-28(26)37(30)9)18-16-24-31-35(6,7)27-20-12-14-22-29(27)38(31)10/h11-24H,1-10H3/q+1.

What are the key properties of tert-butyl N-methyl-N-[1-(1,3,3-trimethylindol-1-ium-2-yl)-7-(1,3,3-trimethylindol-2-ylidene)hepta-1,3,5-trien-4-yl]carbamate?

tert-butyl N-methyl-N-[1-(1,3,3-trimethylindol-1-ium-2-yl)-7-(1,3,3-trimethylindol-2-ylidene)hepta-1,3,5-trien-4-yl]carbamate has a molecular weight of 538.76 g/mol, XLogP of 7.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[1-(1,3,3-trimethylindol-1-ium-2-yl)-7-(1,3,3-trimethylindol-2-ylidene)hepta-1,3,5-trien-4-yl]carbamate is sourced from PubChem (CID 72538738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).