N',N'-bis[5-(acridin-9-ylamino)pentyl]pentanediamide

C41H46N6O2 — CID 53437318

IUPACN',N'-bis[5-(acridin-9-ylamino)pentyl]pentanediamide
SMILESNC(=O)CCCC(=O)N(CCCCCNc1c2ccccc2nc2ccccc12)CCCCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C41H46N6O2/c42-38(48)24-15-25-39(49)47(28-13-1-11-26-43-40-30-16-3-7-20-34(30)45-35-21-8-4-17-31(35)40)29-14-2-12-27-44-41-32-18-5-9-22-36(32)46-37-23-10-6-19-33(37)41/h3-10,16-23H,1-2,11-15,24-29H2,(H2,42,48)(H,43,45)(H,44,46)
InChIKeyITYLHYSLCQSREL-UHFFFAOYSA-N
MW654.86 g/mol
LogP8.44
Rot. Bonds18

About N',N'-bis[5-(acridin-9-ylamino)pentyl]pentanediamide

N',N'-bis[5-(acridin-9-ylamino)pentyl]pentanediamide (PubChem CID 53437318) has the molecular formula C41H46N6O2 and a molecular weight of 654.86 g/mol. Its IUPAC name is N',N'-bis[5-(acridin-9-ylamino)pentyl]pentanediamide.

Molecular Properties

Compound NameN',N'-bis[5-(acridin-9-ylamino)pentyl]pentanediamide
PubChem CID53437318
Molecular FormulaC41H46N6O2
Molecular Weight654.86 g/mol
Exact Mass654.37
IUPAC NameN',N'-bis[5-(acridin-9-ylamino)pentyl]pentanediamide
SMILESNC(=O)CCCC(=O)N(CCCCCNc1c2ccccc2nc2ccccc12)CCCCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C41H46N6O2/c42-38(48)24-15-25-39(49)47(28-13-1-11-26-43-40-30-16-3-7-20-34(30)45-35-21-8-4-17-31(35)40)29-14-2-12-27-44-41-32-18-5-9-22-36(32)46-37-23-10-6-19-33(37)41/h3-10,16-23H,1-2,11-15,24-29H2,(H2,42,48)(H,43,45)(H,44,46)
InChIKeyITYLHYSLCQSREL-UHFFFAOYSA-N
XLogP8.44
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', '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',N'-bis[5-(acridin-9-ylamino)pentyl]pentanediamide?
The IUPAC name of N',N'-bis[5-(acridin-9-ylamino)pentyl]pentanediamide (CID 53437318) is N',N'-bis[5-(acridin-9-ylamino)pentyl]pentanediamide.
What is the SMILES notation for N',N'-bis[5-(acridin-9-ylamino)pentyl]pentanediamide?
The canonical SMILES for N',N'-bis[5-(acridin-9-ylamino)pentyl]pentanediamide is NC(=O)CCCC(=O)N(CCCCCNc1c2ccccc2nc2ccccc12)CCCCCNc1c2ccccc2nc2ccccc12.
What is the InChIKey of N',N'-bis[5-(acridin-9-ylamino)pentyl]pentanediamide?
The InChIKey is ITYLHYSLCQSREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N6O2/c42-38(48)24-15-25-39(49)47(28-13-1-11-26-43-40-30-16-3-7-20-34(30)45-35-21-8-4-17-31(35)40)29-14-2-12-27-44-41-32-18-5-9-22-36(32)46-37-23-10-6-19-33(37)41/h3-10,16-23H,1-2,11-15,24-29H2,(H2,42,48)(H,43,45)(H,44,46).
What are the key properties of N',N'-bis[5-(acridin-9-ylamino)pentyl]pentanediamide?
N',N'-bis[5-(acridin-9-ylamino)pentyl]pentanediamide has a molecular weight of 654.86 g/mol, XLogP of 8.44, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis[5-(acridin-9-ylamino)pentyl]pentanediamide is sourced from PubChem (CID 53437318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).