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

C23H24N4S — CID 121453043

IUPACN',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2cccs2)nc2cc3ccccc3cc12
InChIInChI=1S/C23H24N4S/c1-27(2)13-6-12-24-23-20-15-17-7-3-4-8-18(17)16-21(20)25-22(26-23)11-10-19-9-5-14-28-19/h3-5,7-11,14-16H,6,12-13H2,1-2H3,(H,24,25,26)/b11-10+
InChIKeyPDYADBYCLHMFEE-ZHACJKMWSA-N
MW388.54 g/mol
LogP5.38
Rot. Bonds7

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

N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 121453043) has the molecular formula C23H24N4S and a molecular weight of 388.54 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine
PubChem CID121453043
Molecular FormulaC23H24N4S
Molecular Weight388.54 g/mol
Exact Mass388.17
IUPAC NameN',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2cccs2)nc2cc3ccccc3cc12
InChIInChI=1S/C23H24N4S/c1-27(2)13-6-12-24-23-20-15-17-7-3-4-8-18(17)16-21(20)25-22(26-23)11-10-19-9-5-14-28-19/h3-5,7-11,14-16H,6,12-13H2,1-2H3,(H,24,25,26)/b11-10+
InChIKeyPDYADBYCLHMFEE-ZHACJKMWSA-N
XLogP5.38
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 55.38
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'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine (CID 121453043) is N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine is CN(C)CCCNc1nc(/C=C/c2cccs2)nc2cc3ccccc3cc12.
What is the InChIKey of N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is PDYADBYCLHMFEE-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H24N4S/c1-27(2)13-6-12-24-23-20-15-17-7-3-4-8-18(17)16-21(20)25-22(26-23)11-10-19-9-5-14-28-19/h3-5,7-11,14-16H,6,12-13H2,1-2H3,(H,24,25,26)/b11-10+.
What are the key properties of N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine?
N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 388.54 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[2-[(E)-2-thiophen-2-ylethenyl]benzo[g]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 121453043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).