7-(2-chloroethyl)benzo[a]phenazin-7-ium

C18H14ClN2+ — CID 4152122

IUPAC7-(2-chloroethyl)benzo[a]phenazin-7-ium
SMILESClCC[n+]1c2ccccc2nc2c3ccccc3ccc21
InChIInChI=1S/C18H14ClN2/c19-11-12-21-16-8-4-3-7-15(16)20-18-14-6-2-1-5-13(14)9-10-17(18)21/h1-10H,11-12H2/q+1
InChIKeyGLINODMHBWFFIO-UHFFFAOYSA-N
MW293.78 g/mol
LogP4.07
Rot. Bonds2

About 7-(2-chloroethyl)benzo[a]phenazin-7-ium

7-(2-chloroethyl)benzo[a]phenazin-7-ium (PubChem CID 4152122) has the molecular formula C18H14ClN2+ and a molecular weight of 293.78 g/mol. Its IUPAC name is 7-(2-chloroethyl)benzo[a]phenazin-7-ium.

Molecular Properties

Compound Name7-(2-chloroethyl)benzo[a]phenazin-7-ium
PubChem CID4152122
Molecular FormulaC18H14ClN2+
Molecular Weight293.78 g/mol
Exact Mass293.08
IUPAC Name7-(2-chloroethyl)benzo[a]phenazin-7-ium
SMILESClCC[n+]1c2ccccc2nc2c3ccccc3ccc21
InChIInChI=1S/C18H14ClN2/c19-11-12-21-16-8-4-3-7-15(16)20-18-14-6-2-1-5-13(14)9-10-17(18)21/h1-10H,11-12H2/q+1
InChIKeyGLINODMHBWFFIO-UHFFFAOYSA-N
XLogP4.07
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 9184
8,9-diaza-2-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene
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7-ethylsulfanylbenzo[c]acridine
CID 154133463
2-(2-chloroethyl)benzo[g][1,3]benzoxazole
CID 14072483
ethane;methane;phenanthrene
CID 144938954
ethane;methane;phenanthrene
CID 144939263
2,10,13,21-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 12589043
butane;2,3-dimethylbenzo[e]benzotriazol-3-ium
CID 90694366
14-thia-12,16,17-triaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),12,16-octaene
CID 102363567
phenanthrene;sulfane
CID 159172584

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloroethyl)benzo[a]phenazin-7-ium?
The IUPAC name of 7-(2-chloroethyl)benzo[a]phenazin-7-ium (CID 4152122) is 7-(2-chloroethyl)benzo[a]phenazin-7-ium.
What is the SMILES notation for 7-(2-chloroethyl)benzo[a]phenazin-7-ium?
The canonical SMILES for 7-(2-chloroethyl)benzo[a]phenazin-7-ium is ClCC[n+]1c2ccccc2nc2c3ccccc3ccc21.
What is the InChIKey of 7-(2-chloroethyl)benzo[a]phenazin-7-ium?
The InChIKey is GLINODMHBWFFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN2/c19-11-12-21-16-8-4-3-7-15(16)20-18-14-6-2-1-5-13(14)9-10-17(18)21/h1-10H,11-12H2/q+1.
What are the key properties of 7-(2-chloroethyl)benzo[a]phenazin-7-ium?
7-(2-chloroethyl)benzo[a]phenazin-7-ium has a molecular weight of 293.78 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloroethyl)benzo[a]phenazin-7-ium is sourced from PubChem (CID 4152122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).