N',N'-diethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine

C25H28N4S — CID 121453032

IUPACN',N'-diethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2cccs2)nc2cc3ccccc3cc12
InChIInChI=1S/C25H28N4S/c1-3-29(4-2)15-8-14-26-25-22-17-19-9-5-6-10-20(19)18-23(22)27-24(28-25)13-12-21-11-7-16-30-21/h5-7,9-13,16-18H,3-4,8,14-15H2,1-2H3,(H,26,27,28)/b13-12+
InChIKeyYAZSOVPYRSJABJ-OUKQBFOZSA-N
MW416.59 g/mol
LogP6.16
Rot. Bonds9

About N',N'-diethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine

N',N'-diethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 121453032) has the molecular formula C25H28N4S and a molecular weight of 416.59 g/mol. Its IUPAC name is N',N'-diethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine
PubChem CID121453032
Molecular FormulaC25H28N4S
Molecular Weight416.59 g/mol
Exact Mass416.20
IUPAC NameN',N'-diethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2cccs2)nc2cc3ccccc3cc12
InChIInChI=1S/C25H28N4S/c1-3-29(4-2)15-8-14-26-25-22-17-19-9-5-6-10-20(19)18-23(22)27-24(28-25)13-12-21-11-7-16-30-21/h5-7,9-13,16-18H,3-4,8,14-15H2,1-2H3,(H,26,27,28)/b13-12+
InChIKeyYAZSOVPYRSJABJ-OUKQBFOZSA-N
XLogP6.16
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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',N'-diethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine (CID 121453032) is N',N'-diethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine is CCN(CC)CCCNc1nc(/C=C/c2cccs2)nc2cc3ccccc3cc12.
What is the InChIKey of N',N'-diethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is YAZSOVPYRSJABJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H28N4S/c1-3-29(4-2)15-8-14-26-25-22-17-19-9-5-6-10-20(19)18-23(22)27-24(28-25)13-12-21-11-7-16-30-21/h5-7,9-13,16-18H,3-4,8,14-15H2,1-2H3,(H,26,27,28)/b13-12+.
What are the key properties of N',N'-diethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine?
N',N'-diethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 416.59 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 121453032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).