2-(2-methoxyethoxy)-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium

C27H27NO3 — CID 71719996

IUPAC2-(2-methoxyethoxy)-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium
SMILESCOCCOC1[N+]([O-])=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)CC1(C)C
InChIInChI=1S/C27H27NO3/c1-27(2)17-22(28(29)26(27)31-16-15-30-3)13-11-18-7-8-21-10-9-19-5-4-6-20-12-14-23(18)25(21)24(19)20/h4-14,26H,15-17H2,1-3H3/b13-11+
InChIKeyIOTCAAMIAROPJH-ACCUITESSA-N
MW413.52 g/mol
LogP5.97
Rot. Bonds6

About 2-(2-methoxyethoxy)-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium

2-(2-methoxyethoxy)-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium (PubChem CID 71719996) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium
PubChem CID71719996
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name2-(2-methoxyethoxy)-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium
SMILESCOCCOC1[N+]([O-])=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)CC1(C)C
InChIInChI=1S/C27H27NO3/c1-27(2)17-22(28(29)26(27)31-16-15-30-3)13-11-18-7-8-21-10-9-19-5-4-6-20-12-14-23(18)25(21)24(19)20/h4-14,26H,15-17H2,1-3H3/b13-11+
InChIKeyIOTCAAMIAROPJH-ACCUITESSA-N
XLogP5.97
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium?
The IUPAC name of 2-(2-methoxyethoxy)-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium (CID 71719996) is 2-(2-methoxyethoxy)-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium.
What is the SMILES notation for 2-(2-methoxyethoxy)-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium?
The canonical SMILES for 2-(2-methoxyethoxy)-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium is COCCOC1[N+]([O-])=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)CC1(C)C.
What is the InChIKey of 2-(2-methoxyethoxy)-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium?
The InChIKey is IOTCAAMIAROPJH-ACCUITESSA-N. The full InChI is InChI=1S/C27H27NO3/c1-27(2)17-22(28(29)26(27)31-16-15-30-3)13-11-18-7-8-21-10-9-19-5-4-6-20-12-14-23(18)25(21)24(19)20/h4-14,26H,15-17H2,1-3H3/b13-11+.
What are the key properties of 2-(2-methoxyethoxy)-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium?
2-(2-methoxyethoxy)-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium has a molecular weight of 413.52 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)-3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium is sourced from PubChem (CID 71719996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).