3-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]propan-1-ol

C27H27NO3 — CID 71600013

IUPAC3-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]propan-1-ol
SMILESCC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])C1OCCCO
InChIInChI=1S/C27H27NO3/c1-27(2)17-22(28(30)26(27)31-16-4-15-29)13-11-18-7-8-21-10-9-19-5-3-6-20-12-14-23(18)25(21)24(19)20/h3,5-14,26,29H,4,15-17H2,1-2H3/b13-11+
InChIKeyNWKKJZOZYUACLY-ACCUITESSA-N
MW413.52 g/mol
LogP5.70
Rot. Bonds6

About 3-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]propan-1-ol

3-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]propan-1-ol (PubChem CID 71600013) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]propan-1-ol
PubChem CID71600013
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name3-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]propan-1-ol
SMILESCC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])C1OCCCO
InChIInChI=1S/C27H27NO3/c1-27(2)17-22(28(30)26(27)31-16-4-15-29)13-11-18-7-8-21-10-9-19-5-3-6-20-12-14-23(18)25(21)24(19)20/h3,5-14,26,29H,4,15-17H2,1-2H3/b13-11+
InChIKeyNWKKJZOZYUACLY-ACCUITESSA-N
XLogP5.70
TPSA55.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.70
H-Bond Donors ≤ 51
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 3-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]propan-1-ol?
The IUPAC name of 3-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]propan-1-ol (CID 71600013) is 3-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]propan-1-ol.
What is the SMILES notation for 3-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]propan-1-ol?
The canonical SMILES for 3-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]propan-1-ol is CC1(C)CC(/C=C/c2ccc3ccc4cccc5ccc2c3c45)=[N+]([O-])C1OCCCO.
What is the InChIKey of 3-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]propan-1-ol?
The InChIKey is NWKKJZOZYUACLY-ACCUITESSA-N. The full InChI is InChI=1S/C27H27NO3/c1-27(2)17-22(28(30)26(27)31-16-4-15-29)13-11-18-7-8-21-10-9-19-5-3-6-20-12-14-23(18)25(21)24(19)20/h3,5-14,26,29H,4,15-17H2,1-2H3/b13-11+.
What are the key properties of 3-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]propan-1-ol?
3-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]propan-1-ol has a molecular weight of 413.52 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]propan-1-ol is sourced from PubChem (CID 71600013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).