tert-butyl N-methyl-N-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]carbamate

C37H46N3O2+ — CID 72538736

About tert-butyl N-methyl-N-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]carbamate

tert-butyl N-methyl-N-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]carbamate (PubChem CID 72538736) has the molecular formula C37H46N3O2+ and a molecular weight of 564.79 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]carbamate
• PubChem CID: 72538736
• Molecular Formula: C37H46N3O2+
• Molecular Weight: 564.79 g/mol
• Exact Mass: 564.36
• IUPAC Name: tert-butyl N-methyl-N-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]carbamate
• SMILES: CN(C(=O)OC(C)(C)C)C1=C(C=CC2=[N+](C)c3ccccc3C2(C)C)CCC1=CC=C1N(C)c2ccccc2C1(C)C
• InChI: InChI=1S/C37H46N3O2/c1-35(2,3)42-34(41)40(10)33-25(21-23-31-36(4,5)27-15-11-13-17-29(27)38(31)8)19-20-26(33)22-24-32-37(6,7)28-16-12-14-18-30(28)39(32)9/h11-18,21-24H,19-20H2,1-10H3/q+1
• InChIKey: QPCQGNBKNNRTMF-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 35.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.79
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 tert-butyl N-methyl-N-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]carbamate (CID 72538736) is tert-butyl N-methyl-N-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]carbamate is CN(C(=O)OC(C)(C)C)C1=C(C=CC2=[N+](C)c3ccccc3C2(C)C)CCC1=CC=C1N(C)c2ccccc2C1(C)C.

What is the InChIKey of tert-butyl N-methyl-N-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]carbamate?

The InChIKey is QPCQGNBKNNRTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N3O2/c1-35(2,3)42-34(41)40(10)33-25(21-23-31-36(4,5)27-15-11-13-17-29(27)38(31)8)19-20-26(33)22-24-32-37(6,7)28-16-12-14-18-30(28)39(32)9/h11-18,21-24H,19-20H2,1-10H3/q+1.

What are the key properties of tert-butyl N-methyl-N-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]carbamate?

tert-butyl N-methyl-N-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]carbamate has a molecular weight of 564.79 g/mol, XLogP of 8.40, 4 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-[2-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]carbamate is sourced from PubChem (CID 72538736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).