4-[(Z)-(5-ethyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline perchlorate

C24H27ClN2O4 — CID 87592367

IUPAC4-[(Z)-(5-ethyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline perchlorate
SMILESCC[n+]1cc2c(c3ccccc31)/C(=C\c1ccc(N(C)C)cc1)CCC2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H27N2.ClHO4/c1-4-26-17-20-9-7-8-19(24(20)22-10-5-6-11-23(22)26)16-18-12-14-21(15-13-18)25(2)3;2-1(3,4)5/h5-6,10-17H,4,7-9H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyGZWZBZYTFIEKSF-UHFFFAOYSA-M
MW442.94 g/mol
LogP0.33
Rot. Bonds3

About 4-[(Z)-(5-ethyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline perchlorate

4-[(Z)-(5-ethyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline perchlorate (PubChem CID 87592367) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is 4-[(Z)-(5-ethyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline perchlorate.

Molecular Properties

Compound Name4-[(Z)-(5-ethyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline perchlorate
PubChem CID87592367
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name4-[(Z)-(5-ethyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline perchlorate
SMILESCC[n+]1cc2c(c3ccccc31)/C(=C\c1ccc(N(C)C)cc1)CCC2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H27N2.ClHO4/c1-4-26-17-20-9-7-8-19(24(20)22-10-5-6-11-23(22)26)16-18-12-14-21(15-13-18)25(2)3;2-1(3,4)5/h5-6,10-17H,4,7-9H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyGZWZBZYTFIEKSF-UHFFFAOYSA-M
XLogP0.33
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(5-ethyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline perchlorate?
The IUPAC name of 4-[(Z)-(5-ethyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline perchlorate (CID 87592367) is 4-[(Z)-(5-ethyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline perchlorate.
What is the SMILES notation for 4-[(Z)-(5-ethyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline perchlorate?
The canonical SMILES for 4-[(Z)-(5-ethyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline perchlorate is CC[n+]1cc2c(c3ccccc31)/C(=C\c1ccc(N(C)C)cc1)CCC2.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[(Z)-(5-ethyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline perchlorate?
The InChIKey is GZWZBZYTFIEKSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27N2.ClHO4/c1-4-26-17-20-9-7-8-19(24(20)22-10-5-6-11-23(22)26)16-18-12-14-21(15-13-18)25(2)3;2-1(3,4)5/h5-6,10-17H,4,7-9H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[(Z)-(5-ethyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline perchlorate?
4-[(Z)-(5-ethyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline perchlorate has a molecular weight of 442.94 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(5-ethyl-8,9-dihydro-7H-phenanthridin-5-ium-10-ylidene)methyl]-N,N-dimethylaniline perchlorate is sourced from PubChem (CID 87592367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).