N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]hexane-1,6-diamine

C26H27ClN4 — CID 25190631

IUPACN'-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]hexane-1,6-diamine
SMILESNCCCCCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12
InChIInChI=1S/C26H27ClN4/c27-22-12-9-19(10-13-22)11-14-25-30-24-18-21-8-4-3-7-20(21)17-23(24)26(31-25)29-16-6-2-1-5-15-28/h3-4,7-14,17-18H,1-2,5-6,15-16,28H2,(H,29,30,31)/b14-11+
InChIKeyUSEYHLQNPJUBPK-SDNWHVSQSA-N
MW430.98 g/mol
LogP6.54
Rot. Bonds9

About N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]hexane-1,6-diamine

N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]hexane-1,6-diamine (PubChem CID 25190631) has the molecular formula C26H27ClN4 and a molecular weight of 430.98 g/mol. Its IUPAC name is N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]hexane-1,6-diamine
PubChem CID25190631
Molecular FormulaC26H27ClN4
Molecular Weight430.98 g/mol
Exact Mass430.19
IUPAC NameN'-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]hexane-1,6-diamine
SMILESNCCCCCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12
InChIInChI=1S/C26H27ClN4/c27-22-12-9-19(10-13-22)11-14-25-30-24-18-21-8-4-3-7-20(21)17-23(24)26(31-25)29-16-6-2-1-5-15-28/h3-4,7-14,17-18H,1-2,5-6,15-16,28H2,(H,29,30,31)/b14-11+
InChIKeyUSEYHLQNPJUBPK-SDNWHVSQSA-N
XLogP6.54
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]hexane-1,6-diamine?
The IUPAC name of N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]hexane-1,6-diamine (CID 25190631) is N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]hexane-1,6-diamine.
What is the SMILES notation for N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]hexane-1,6-diamine?
The canonical SMILES for N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]hexane-1,6-diamine is NCCCCCCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc12.
What is the InChIKey of N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]hexane-1,6-diamine?
The InChIKey is USEYHLQNPJUBPK-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H27ClN4/c27-22-12-9-19(10-13-22)11-14-25-30-24-18-21-8-4-3-7-20(21)17-23(24)26(31-25)29-16-6-2-1-5-15-28/h3-4,7-14,17-18H,1-2,5-6,15-16,28H2,(H,29,30,31)/b14-11+.
What are the key properties of N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]hexane-1,6-diamine?
N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]hexane-1,6-diamine has a molecular weight of 430.98 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]hexane-1,6-diamine is sourced from PubChem (CID 25190631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).