N-[3-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]propyl]acridin-9-amine

C35H37N5S — CID 11854498

IUPACN-[3-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]propyl]acridin-9-amine
SMILESc1ccc2c(c1)Sc1ccccc1N2CCCN1CCN(CCCNc2c3ccccc3nc3ccccc23)CC1
InChIInChI=1S/C35H37N5S/c1-3-13-29-27(11-1)35(28-12-2-4-14-30(28)37-29)36-19-9-20-38-23-25-39(26-24-38)21-10-22-40-31-15-5-7-17-33(31)41-34-18-8-6-16-32(34)40/h1-8,11-18H,9-10,19-26H2,(H,36,37)
InChIKeyZIQWDOJJNJTKMF-UHFFFAOYSA-N
MW559.78 g/mol
LogP7.50
Rot. Bonds9

About N-[3-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]propyl]acridin-9-amine

N-[3-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]propyl]acridin-9-amine (PubChem CID 11854498) has the molecular formula C35H37N5S and a molecular weight of 559.78 g/mol. Its IUPAC name is N-[3-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]propyl]acridin-9-amine.

Molecular Properties

Compound NameN-[3-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]propyl]acridin-9-amine
PubChem CID11854498
Molecular FormulaC35H37N5S
Molecular Weight559.78 g/mol
Exact Mass559.28
IUPAC NameN-[3-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]propyl]acridin-9-amine
SMILESc1ccc2c(c1)Sc1ccccc1N2CCCN1CCN(CCCNc2c3ccccc3nc3ccccc23)CC1
InChIInChI=1S/C35H37N5S/c1-3-13-29-27(11-1)35(28-12-2-4-14-30(28)37-29)36-19-9-20-38-23-25-39(26-24-38)21-10-22-40-31-15-5-7-17-33(31)41-34-18-8-6-16-32(34)40/h1-8,11-18H,9-10,19-26H2,(H,36,37)
InChIKeyZIQWDOJJNJTKMF-UHFFFAOYSA-N
XLogP7.50
TPSA34.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.78
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'het_thio_666_A(13)', '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 N-[3-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]propyl]acridin-9-amine?
The IUPAC name of N-[3-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]propyl]acridin-9-amine (CID 11854498) is N-[3-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]propyl]acridin-9-amine.
What is the SMILES notation for N-[3-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]propyl]acridin-9-amine?
The canonical SMILES for N-[3-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]propyl]acridin-9-amine is c1ccc2c(c1)Sc1ccccc1N2CCCN1CCN(CCCNc2c3ccccc3nc3ccccc23)CC1.
What is the InChIKey of N-[3-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]propyl]acridin-9-amine?
The InChIKey is ZIQWDOJJNJTKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5S/c1-3-13-29-27(11-1)35(28-12-2-4-14-30(28)37-29)36-19-9-20-38-23-25-39(26-24-38)21-10-22-40-31-15-5-7-17-33(31)41-34-18-8-6-16-32(34)40/h1-8,11-18H,9-10,19-26H2,(H,36,37).
What are the key properties of N-[3-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]propyl]acridin-9-amine?
N-[3-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]propyl]acridin-9-amine has a molecular weight of 559.78 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]propyl]acridin-9-amine is sourced from PubChem (CID 11854498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).