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

C36H39N5S — CID 11975211

IUPACN-[4-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]butyl]acridin-9-amine
SMILESc1ccc2c(c1)Sc1ccccc1N2CCCN1CCN(CCCCNc2c3ccccc3nc3ccccc23)CC1
InChIInChI=1S/C36H39N5S/c1-3-14-30-28(12-1)36(29-13-2-4-15-31(29)38-30)37-20-9-10-21-39-24-26-40(27-25-39)22-11-23-41-32-16-5-7-18-34(32)42-35-19-8-6-17-33(35)41/h1-8,12-19H,9-11,20-27H2,(H,37,38)
InChIKeyDKCVWQHZPRQRKN-UHFFFAOYSA-N
MW573.81 g/mol
LogP7.89
Rot. Bonds10

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

N-[4-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]butyl]acridin-9-amine (PubChem CID 11975211) has the molecular formula C36H39N5S and a molecular weight of 573.81 g/mol. Its IUPAC name is N-[4-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]butyl]acridin-9-amine.

Molecular Properties

Compound NameN-[4-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]butyl]acridin-9-amine
PubChem CID11975211
Molecular FormulaC36H39N5S
Molecular Weight573.81 g/mol
Exact Mass573.29
IUPAC NameN-[4-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]butyl]acridin-9-amine
SMILESc1ccc2c(c1)Sc1ccccc1N2CCCN1CCN(CCCCNc2c3ccccc3nc3ccccc23)CC1
InChIInChI=1S/C36H39N5S/c1-3-14-30-28(12-1)36(29-13-2-4-15-31(29)38-30)37-20-9-10-21-39-24-26-40(27-25-39)22-11-23-41-32-16-5-7-18-34(32)42-35-19-8-6-17-33(35)41/h1-8,12-19H,9-11,20-27H2,(H,37,38)
InChIKeyDKCVWQHZPRQRKN-UHFFFAOYSA-N
XLogP7.89
TPSA34.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.81
LogP ≤ 57.89
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-[4-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]butyl]acridin-9-amine?
The IUPAC name of N-[4-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]butyl]acridin-9-amine (CID 11975211) is N-[4-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]butyl]acridin-9-amine.
What is the SMILES notation for N-[4-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]butyl]acridin-9-amine?
The canonical SMILES for N-[4-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]butyl]acridin-9-amine is c1ccc2c(c1)Sc1ccccc1N2CCCN1CCN(CCCCNc2c3ccccc3nc3ccccc23)CC1.
What is the InChIKey of N-[4-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]butyl]acridin-9-amine?
The InChIKey is DKCVWQHZPRQRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5S/c1-3-14-30-28(12-1)36(29-13-2-4-15-31(29)38-30)37-20-9-10-21-39-24-26-40(27-25-39)22-11-23-41-32-16-5-7-18-34(32)42-35-19-8-6-17-33(35)41/h1-8,12-19H,9-11,20-27H2,(H,37,38).
What are the key properties of N-[4-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]butyl]acridin-9-amine?
N-[4-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]butyl]acridin-9-amine has a molecular weight of 573.81 g/mol, XLogP of 7.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]butyl]acridin-9-amine is sourced from PubChem (CID 11975211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).