4-N-acridin-9-yl-1-N-hexyl-2-methoxybenzene-1,4-diamine

C26H29N3O — CID 10668640

IUPAC4-N-acridin-9-yl-1-N-hexyl-2-methoxybenzene-1,4-diamine
SMILESCCCCCCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1OC
InChIInChI=1S/C26H29N3O/c1-3-4-5-10-17-27-24-16-15-19(18-25(24)30-2)28-26-20-11-6-8-13-22(20)29-23-14-9-7-12-21(23)26/h6-9,11-16,18,27H,3-5,10,17H2,1-2H3,(H,28,29)
InChIKeyZQVJPBJGPRCQKG-UHFFFAOYSA-N
MW399.54 g/mol
LogP7.13
Rot. Bonds9

About 4-N-acridin-9-yl-1-N-hexyl-2-methoxybenzene-1,4-diamine

4-N-acridin-9-yl-1-N-hexyl-2-methoxybenzene-1,4-diamine (PubChem CID 10668640) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 4-N-acridin-9-yl-1-N-hexyl-2-methoxybenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-acridin-9-yl-1-N-hexyl-2-methoxybenzene-1,4-diamine
PubChem CID10668640
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name4-N-acridin-9-yl-1-N-hexyl-2-methoxybenzene-1,4-diamine
SMILESCCCCCCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1OC
InChIInChI=1S/C26H29N3O/c1-3-4-5-10-17-27-24-16-15-19(18-25(24)30-2)28-26-20-11-6-8-13-22(20)29-23-14-9-7-12-21(23)26/h6-9,11-16,18,27H,3-5,10,17H2,1-2H3,(H,28,29)
InChIKeyZQVJPBJGPRCQKG-UHFFFAOYSA-N
XLogP7.13
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-acridin-9-yl-1-N-hexyl-2-methoxybenzene-1,4-diamine?
The IUPAC name of 4-N-acridin-9-yl-1-N-hexyl-2-methoxybenzene-1,4-diamine (CID 10668640) is 4-N-acridin-9-yl-1-N-hexyl-2-methoxybenzene-1,4-diamine.
What is the SMILES notation for 4-N-acridin-9-yl-1-N-hexyl-2-methoxybenzene-1,4-diamine?
The canonical SMILES for 4-N-acridin-9-yl-1-N-hexyl-2-methoxybenzene-1,4-diamine is CCCCCCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1OC.
What is the InChIKey of 4-N-acridin-9-yl-1-N-hexyl-2-methoxybenzene-1,4-diamine?
The InChIKey is ZQVJPBJGPRCQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c1-3-4-5-10-17-27-24-16-15-19(18-25(24)30-2)28-26-20-11-6-8-13-22(20)29-23-14-9-7-12-21(23)26/h6-9,11-16,18,27H,3-5,10,17H2,1-2H3,(H,28,29).
What are the key properties of 4-N-acridin-9-yl-1-N-hexyl-2-methoxybenzene-1,4-diamine?
4-N-acridin-9-yl-1-N-hexyl-2-methoxybenzene-1,4-diamine has a molecular weight of 399.54 g/mol, XLogP of 7.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-acridin-9-yl-1-N-hexyl-2-methoxybenzene-1,4-diamine is sourced from PubChem (CID 10668640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).