2-(3-benzyl-2,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl)ethyl formate

C28H26NO2+ — CID 58471137

IUPAC2-(3-benzyl-2,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl)ethyl formate
SMILESCC1=[N+](CCOC=O)c2c(c3ccccc3c3ccccc23)C1(C)Cc1ccccc1
InChIInChI=1S/C28H26NO2/c1-20-28(2,18-21-10-4-3-5-11-21)26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)27(26)29(20)16-17-31-19-30/h3-15,19H,16-18H2,1-2H3/q+1
InChIKeyOIRFDPCDTDSANS-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.78
Rot. Bonds6

About 2-(3-benzyl-2,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl)ethyl formate

2-(3-benzyl-2,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl)ethyl formate (PubChem CID 58471137) has the molecular formula C28H26NO2+ and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-(3-benzyl-2,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl)ethyl formate.

Molecular Properties

Compound Name2-(3-benzyl-2,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl)ethyl formate
PubChem CID58471137
Molecular FormulaC28H26NO2+
Molecular Weight408.52 g/mol
Exact Mass408.20
IUPAC Name2-(3-benzyl-2,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl)ethyl formate
SMILESCC1=[N+](CCOC=O)c2c(c3ccccc3c3ccccc23)C1(C)Cc1ccccc1
InChIInChI=1S/C28H26NO2/c1-20-28(2,18-21-10-4-3-5-11-21)26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)27(26)29(20)16-17-31-19-30/h3-15,19H,16-18H2,1-2H3/q+1
InChIKeyOIRFDPCDTDSANS-UHFFFAOYSA-N
XLogP5.78
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(3-benzyl-2,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl)ethyl formate?
The IUPAC name of 2-(3-benzyl-2,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl)ethyl formate (CID 58471137) is 2-(3-benzyl-2,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl)ethyl formate.
What is the SMILES notation for 2-(3-benzyl-2,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl)ethyl formate?
The canonical SMILES for 2-(3-benzyl-2,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl)ethyl formate is CC1=[N+](CCOC=O)c2c(c3ccccc3c3ccccc23)C1(C)Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl)ethyl formate?
The InChIKey is OIRFDPCDTDSANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26NO2/c1-20-28(2,18-21-10-4-3-5-11-21)26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)27(26)29(20)16-17-31-19-30/h3-15,19H,16-18H2,1-2H3/q+1.
What are the key properties of 2-(3-benzyl-2,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl)ethyl formate?
2-(3-benzyl-2,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl)ethyl formate has a molecular weight of 408.52 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl)ethyl formate is sourced from PubChem (CID 58471137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).