(Z)-1-methyl-N-(1-methylpyridin-1-ium-2-yl)benzo[cd]indol-2-imine

C18H16N3+ — CID 154692867

IUPAC(Z)-1-methyl-N-(1-methylpyridin-1-ium-2-yl)benzo[cd]indol-2-imine
SMILESCN1/C(=N\c2cccc[n+]2C)c2cccc3cccc1c23
InChIInChI=1S/C18H16N3/c1-20-12-4-3-11-16(20)19-18-14-9-5-7-13-8-6-10-15(17(13)14)21(18)2/h3-12H,1-2H3/q+1
InChIKeyBNWVTWQCZPXALU-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.19
Rot. Bonds1

About (Z)-1-methyl-N-(1-methylpyridin-1-ium-2-yl)benzo[cd]indol-2-imine

(Z)-1-methyl-N-(1-methylpyridin-1-ium-2-yl)benzo[cd]indol-2-imine (PubChem CID 154692867) has the molecular formula C18H16N3+ and a molecular weight of 274.35 g/mol. Its IUPAC name is (Z)-1-methyl-N-(1-methylpyridin-1-ium-2-yl)benzo[cd]indol-2-imine.

Molecular Properties

Compound Name(Z)-1-methyl-N-(1-methylpyridin-1-ium-2-yl)benzo[cd]indol-2-imine
PubChem CID154692867
Molecular FormulaC18H16N3+
Molecular Weight274.35 g/mol
Exact Mass274.13
IUPAC Name(Z)-1-methyl-N-(1-methylpyridin-1-ium-2-yl)benzo[cd]indol-2-imine
SMILESCN1/C(=N\c2cccc[n+]2C)c2cccc3cccc1c23
InChIInChI=1S/C18H16N3/c1-20-12-4-3-11-16(20)19-18-14-9-5-7-13-8-6-10-15(17(13)14)21(18)2/h3-12H,1-2H3/q+1
InChIKeyBNWVTWQCZPXALU-UHFFFAOYSA-N
XLogP3.19
TPSA19.48 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-methyl-N-(1-methylpyridin-1-ium-2-yl)benzo[cd]indol-2-imine?
The IUPAC name of (Z)-1-methyl-N-(1-methylpyridin-1-ium-2-yl)benzo[cd]indol-2-imine (CID 154692867) is (Z)-1-methyl-N-(1-methylpyridin-1-ium-2-yl)benzo[cd]indol-2-imine.
What is the SMILES notation for (Z)-1-methyl-N-(1-methylpyridin-1-ium-2-yl)benzo[cd]indol-2-imine?
The canonical SMILES for (Z)-1-methyl-N-(1-methylpyridin-1-ium-2-yl)benzo[cd]indol-2-imine is CN1/C(=N\c2cccc[n+]2C)c2cccc3cccc1c23.
What is the InChIKey of (Z)-1-methyl-N-(1-methylpyridin-1-ium-2-yl)benzo[cd]indol-2-imine?
The InChIKey is BNWVTWQCZPXALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N3/c1-20-12-4-3-11-16(20)19-18-14-9-5-7-13-8-6-10-15(17(13)14)21(18)2/h3-12H,1-2H3/q+1.
What are the key properties of (Z)-1-methyl-N-(1-methylpyridin-1-ium-2-yl)benzo[cd]indol-2-imine?
(Z)-1-methyl-N-(1-methylpyridin-1-ium-2-yl)benzo[cd]indol-2-imine has a molecular weight of 274.35 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-methyl-N-(1-methylpyridin-1-ium-2-yl)benzo[cd]indol-2-imine is sourced from PubChem (CID 154692867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).