2-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzo[h]quinolin-1-ium-4-amine

C20H25N3O+2 — CID 6924867

IUPAC2-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzo[h]quinolin-1-ium-4-amine
SMILESCc1cc(NCC[NH+]2CCOCC2)c2ccc3ccccc3c2[nH+]1
InChIInChI=1S/C20H23N3O/c1-15-14-19(21-8-9-23-10-12-24-13-11-23)18-7-6-16-4-2-3-5-17(16)20(18)22-15/h2-7,14H,8-13H2,1H3,(H,21,22)/p+2
InChIKeyNXGXYRFMQIASBS-UHFFFAOYSA-P
MW323.44 g/mol
LogP1.44
Rot. Bonds4

About 2-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzo[h]quinolin-1-ium-4-amine

2-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzo[h]quinolin-1-ium-4-amine (PubChem CID 6924867) has the molecular formula C20H25N3O+2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzo[h]quinolin-1-ium-4-amine.

Molecular Properties

Compound Name2-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzo[h]quinolin-1-ium-4-amine
PubChem CID6924867
Molecular FormulaC20H25N3O+2
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzo[h]quinolin-1-ium-4-amine
SMILESCc1cc(NCC[NH+]2CCOCC2)c2ccc3ccccc3c2[nH+]1
InChIInChI=1S/C20H23N3O/c1-15-14-19(21-8-9-23-10-12-24-13-11-23)18-7-6-16-4-2-3-5-17(16)20(18)22-15/h2-7,14H,8-13H2,1H3,(H,21,22)/p+2
InChIKeyNXGXYRFMQIASBS-UHFFFAOYSA-P
XLogP1.44
TPSA39.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzo[h]quinolin-1-ium-4-amine?
The IUPAC name of 2-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzo[h]quinolin-1-ium-4-amine (CID 6924867) is 2-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzo[h]quinolin-1-ium-4-amine.
What is the SMILES notation for 2-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzo[h]quinolin-1-ium-4-amine?
The canonical SMILES for 2-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzo[h]quinolin-1-ium-4-amine is Cc1cc(NCC[NH+]2CCOCC2)c2ccc3ccccc3c2[nH+]1.
What is the InChIKey of 2-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzo[h]quinolin-1-ium-4-amine?
The InChIKey is NXGXYRFMQIASBS-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H23N3O/c1-15-14-19(21-8-9-23-10-12-24-13-11-23)18-7-6-16-4-2-3-5-17(16)20(18)22-15/h2-7,14H,8-13H2,1H3,(H,21,22)/p+2.
What are the key properties of 2-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzo[h]quinolin-1-ium-4-amine?
2-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzo[h]quinolin-1-ium-4-amine has a molecular weight of 323.44 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzo[h]quinolin-1-ium-4-amine is sourced from PubChem (CID 6924867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).