N-heptyl-10-methylacridin-10-ium-9-amine chloride

C21H27ClN2 — CID 164609815

IUPACN-heptyl-10-methylacridin-10-ium-9-amine chloride
SMILESCCCCCCCNc1c2ccccc2[n+](C)c2ccccc12.[Cl-]
InChIInChI=1S/C21H26N2.ClH/c1-3-4-5-6-11-16-22-21-17-12-7-9-14-19(17)23(2)20-15-10-8-13-18(20)21;/h7-10,12-15H,3-6,11,16H2,1-2H3;1H
InChIKeyALKYRGXPZFJUGA-UHFFFAOYSA-N
MW342.91 g/mol
LogP2.20
Rot. Bonds7

About N-heptyl-10-methylacridin-10-ium-9-amine chloride

N-heptyl-10-methylacridin-10-ium-9-amine chloride (PubChem CID 164609815) has the molecular formula C21H27ClN2 and a molecular weight of 342.91 g/mol. Its IUPAC name is N-heptyl-10-methylacridin-10-ium-9-amine chloride.

Molecular Properties

Compound NameN-heptyl-10-methylacridin-10-ium-9-amine chloride
PubChem CID164609815
Molecular FormulaC21H27ClN2
Molecular Weight342.91 g/mol
Exact Mass342.19
IUPAC NameN-heptyl-10-methylacridin-10-ium-9-amine chloride
SMILESCCCCCCCNc1c2ccccc2[n+](C)c2ccccc12.[Cl-]
InChIInChI=1S/C21H26N2.ClH/c1-3-4-5-6-11-16-22-21-17-12-7-9-14-19(17)23(2)20-15-10-8-13-18(20)21;/h7-10,12-15H,3-6,11,16H2,1-2H3;1H
InChIKeyALKYRGXPZFJUGA-UHFFFAOYSA-N
XLogP2.20
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.91
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-heptyl-10-methylacridin-10-ium-9-amine chloride?
The IUPAC name of N-heptyl-10-methylacridin-10-ium-9-amine chloride (CID 164609815) is N-heptyl-10-methylacridin-10-ium-9-amine chloride.
What is the SMILES notation for N-heptyl-10-methylacridin-10-ium-9-amine chloride?
The canonical SMILES for N-heptyl-10-methylacridin-10-ium-9-amine chloride is CCCCCCCNc1c2ccccc2[n+](C)c2ccccc12.[Cl-].
What is the InChIKey of N-heptyl-10-methylacridin-10-ium-9-amine chloride?
The InChIKey is ALKYRGXPZFJUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2.ClH/c1-3-4-5-6-11-16-22-21-17-12-7-9-14-19(17)23(2)20-15-10-8-13-18(20)21;/h7-10,12-15H,3-6,11,16H2,1-2H3;1H.
What are the key properties of N-heptyl-10-methylacridin-10-ium-9-amine chloride?
N-heptyl-10-methylacridin-10-ium-9-amine chloride has a molecular weight of 342.91 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-10-methylacridin-10-ium-9-amine chloride is sourced from PubChem (CID 164609815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).