N-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethyl]acridin-9-amine

C34H35N5S — CID 11975210

IUPACN-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethyl]acridin-9-amine
SMILESc1ccc2c(c1)Sc1ccccc1N2CCCN1CCN(CCNc2c3ccccc3nc3ccccc23)CC1
InChIInChI=1S/C34H35N5S/c1-3-12-28-26(10-1)34(27-11-2-4-13-29(27)36-28)35-18-21-38-24-22-37(23-25-38)19-9-20-39-30-14-5-7-16-32(30)40-33-17-8-6-15-31(33)39/h1-8,10-17H,9,18-25H2,(H,35,36)
InChIKeyQTVVESVDWWBSFB-UHFFFAOYSA-N
MW545.76 g/mol
LogP7.11
Rot. Bonds8

About N-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethyl]acridin-9-amine

N-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethyl]acridin-9-amine (PubChem CID 11975210) has the molecular formula C34H35N5S and a molecular weight of 545.76 g/mol. Its IUPAC name is N-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethyl]acridin-9-amine.

Molecular Properties

Compound NameN-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethyl]acridin-9-amine
PubChem CID11975210
Molecular FormulaC34H35N5S
Molecular Weight545.76 g/mol
Exact Mass545.26
IUPAC NameN-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethyl]acridin-9-amine
SMILESc1ccc2c(c1)Sc1ccccc1N2CCCN1CCN(CCNc2c3ccccc3nc3ccccc23)CC1
InChIInChI=1S/C34H35N5S/c1-3-12-28-26(10-1)34(27-11-2-4-13-29(27)36-28)35-18-21-38-24-22-37(23-25-38)19-9-20-39-30-14-5-7-16-32(30)40-33-17-8-6-15-31(33)39/h1-8,10-17H,9,18-25H2,(H,35,36)
InChIKeyQTVVESVDWWBSFB-UHFFFAOYSA-N
XLogP7.11
TPSA34.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.76
LogP ≤ 57.11
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethyl]acridin-9-amine?
The IUPAC name of N-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethyl]acridin-9-amine (CID 11975210) is N-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethyl]acridin-9-amine.
What is the SMILES notation for N-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethyl]acridin-9-amine?
The canonical SMILES for N-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethyl]acridin-9-amine is c1ccc2c(c1)Sc1ccccc1N2CCCN1CCN(CCNc2c3ccccc3nc3ccccc23)CC1.
What is the InChIKey of N-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethyl]acridin-9-amine?
The InChIKey is QTVVESVDWWBSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5S/c1-3-12-28-26(10-1)34(27-11-2-4-13-29(27)36-28)35-18-21-38-24-22-37(23-25-38)19-9-20-39-30-14-5-7-16-32(30)40-33-17-8-6-15-31(33)39/h1-8,10-17H,9,18-25H2,(H,35,36).
What are the key properties of N-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethyl]acridin-9-amine?
N-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethyl]acridin-9-amine has a molecular weight of 545.76 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]ethyl]acridin-9-amine is sourced from PubChem (CID 11975210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).