4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium

C26H37ClN3O+ — CID 163985999

IUPAC4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium
SMILESCC[N+](CC)(CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12)C(C)C
InChIInChI=1S/C26H37ClN3O/c1-7-30(8-2,18(3)4)15-9-10-19(5)28-26-22-13-11-20(27)16-25(22)29-24-14-12-21(31-6)17-23(24)26/h11-14,16-19H,7-10,15H2,1-6H3,(H,28,29)/q+1
InChIKeyGXYJMINVCYPYFR-UHFFFAOYSA-N
MW443.06 g/mol
LogP6.90
Rot. Bonds10

About 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium

4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium (PubChem CID 163985999) has the molecular formula C26H37ClN3O+ and a molecular weight of 443.06 g/mol. Its IUPAC name is 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium.

Molecular Properties

Compound Name4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium
PubChem CID163985999
Molecular FormulaC26H37ClN3O+
Molecular Weight443.06 g/mol
Exact Mass442.26
IUPAC Name4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium
SMILESCC[N+](CC)(CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12)C(C)C
InChIInChI=1S/C26H37ClN3O/c1-7-30(8-2,18(3)4)15-9-10-19(5)28-26-22-13-11-20(27)16-25(22)29-24-14-12-21(31-6)17-23(24)26/h11-14,16-19H,7-10,15H2,1-6H3,(H,28,29)/q+1
InChIKeyGXYJMINVCYPYFR-UHFFFAOYSA-N
XLogP6.90
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.06
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium?
The IUPAC name of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium (CID 163985999) is 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium.
What is the SMILES notation for 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium?
The canonical SMILES for 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium is CC[N+](CC)(CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12)C(C)C.
What is the InChIKey of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium?
The InChIKey is GXYJMINVCYPYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN3O/c1-7-30(8-2,18(3)4)15-9-10-19(5)28-26-22-13-11-20(27)16-25(22)29-24-14-12-21(31-6)17-23(24)26/h11-14,16-19H,7-10,15H2,1-6H3,(H,28,29)/q+1.
What are the key properties of 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium?
4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium has a molecular weight of 443.06 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl-diethyl-propan-2-ylazanium is sourced from PubChem (CID 163985999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).