2-[N-ethyl-4-(1-phenylbenzo[cd]indol-1-ium-2-yl)anilino]ethanol

C27H25N2O+ — CID 21351271

IUPAC2-[N-ethyl-4-(1-phenylbenzo[cd]indol-1-ium-2-yl)anilino]ethanol
SMILESCCN(CCO)c1ccc(C2=[N+](c3ccccc3)c3cccc4cccc2c34)cc1
InChIInChI=1S/C27H25N2O/c1-2-28(18-19-30)22-16-14-21(15-17-22)27-24-12-6-8-20-9-7-13-25(26(20)24)29(27)23-10-4-3-5-11-23/h3-17,30H,2,18-19H2,1H3/q+1
InChIKeyQYRWGYFYSVFXMN-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.34
Rot. Bonds6

About 2-[N-ethyl-4-(1-phenylbenzo[cd]indol-1-ium-2-yl)anilino]ethanol

2-[N-ethyl-4-(1-phenylbenzo[cd]indol-1-ium-2-yl)anilino]ethanol (PubChem CID 21351271) has the molecular formula C27H25N2O+ and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[N-ethyl-4-(1-phenylbenzo[cd]indol-1-ium-2-yl)anilino]ethanol.

Molecular Properties

Compound Name2-[N-ethyl-4-(1-phenylbenzo[cd]indol-1-ium-2-yl)anilino]ethanol
PubChem CID21351271
Molecular FormulaC27H25N2O+
Molecular Weight393.51 g/mol
Exact Mass393.20
IUPAC Name2-[N-ethyl-4-(1-phenylbenzo[cd]indol-1-ium-2-yl)anilino]ethanol
SMILESCCN(CCO)c1ccc(C2=[N+](c3ccccc3)c3cccc4cccc2c34)cc1
InChIInChI=1S/C27H25N2O/c1-2-28(18-19-30)22-16-14-21(15-17-22)27-24-12-6-8-20-9-7-13-25(26(20)24)29(27)23-10-4-3-5-11-23/h3-17,30H,2,18-19H2,1H3/q+1
InChIKeyQYRWGYFYSVFXMN-UHFFFAOYSA-N
XLogP5.34
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', '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-[N-ethyl-4-(1-phenylbenzo[cd]indol-1-ium-2-yl)anilino]ethanol?
The IUPAC name of 2-[N-ethyl-4-(1-phenylbenzo[cd]indol-1-ium-2-yl)anilino]ethanol (CID 21351271) is 2-[N-ethyl-4-(1-phenylbenzo[cd]indol-1-ium-2-yl)anilino]ethanol.
What is the SMILES notation for 2-[N-ethyl-4-(1-phenylbenzo[cd]indol-1-ium-2-yl)anilino]ethanol?
The canonical SMILES for 2-[N-ethyl-4-(1-phenylbenzo[cd]indol-1-ium-2-yl)anilino]ethanol is CCN(CCO)c1ccc(C2=[N+](c3ccccc3)c3cccc4cccc2c34)cc1.
What is the InChIKey of 2-[N-ethyl-4-(1-phenylbenzo[cd]indol-1-ium-2-yl)anilino]ethanol?
The InChIKey is QYRWGYFYSVFXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2O/c1-2-28(18-19-30)22-16-14-21(15-17-22)27-24-12-6-8-20-9-7-13-25(26(20)24)29(27)23-10-4-3-5-11-23/h3-17,30H,2,18-19H2,1H3/q+1.
What are the key properties of 2-[N-ethyl-4-(1-phenylbenzo[cd]indol-1-ium-2-yl)anilino]ethanol?
2-[N-ethyl-4-(1-phenylbenzo[cd]indol-1-ium-2-yl)anilino]ethanol has a molecular weight of 393.51 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-(1-phenylbenzo[cd]indol-1-ium-2-yl)anilino]ethanol is sourced from PubChem (CID 21351271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).