3-[4-(3-aminopropylamino)butylamino]propyl 5-(acridin-9-ylamino)pentanoate

C28H41N5O2 — CID 10345062

IUPAC3-[4-(3-aminopropylamino)butylamino]propyl 5-(acridin-9-ylamino)pentanoate
SMILESNCCCNCCCCNCCCOC(=O)CCCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C28H41N5O2/c29-16-9-19-30-17-7-8-18-31-20-10-22-35-27(34)15-5-6-21-32-28-23-11-1-3-13-25(23)33-26-14-4-2-12-24(26)28/h1-4,11-14,30-31H,5-10,15-22,29H2,(H,32,33)
InChIKeyUYLWPEOHXVWMMQ-UHFFFAOYSA-N
MW479.67 g/mol
LogP4.21
Rot. Bonds18

About 3-[4-(3-aminopropylamino)butylamino]propyl 5-(acridin-9-ylamino)pentanoate

3-[4-(3-aminopropylamino)butylamino]propyl 5-(acridin-9-ylamino)pentanoate (PubChem CID 10345062) has the molecular formula C28H41N5O2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 3-[4-(3-aminopropylamino)butylamino]propyl 5-(acridin-9-ylamino)pentanoate.

Molecular Properties

Compound Name3-[4-(3-aminopropylamino)butylamino]propyl 5-(acridin-9-ylamino)pentanoate
PubChem CID10345062
Molecular FormulaC28H41N5O2
Molecular Weight479.67 g/mol
Exact Mass479.33
IUPAC Name3-[4-(3-aminopropylamino)butylamino]propyl 5-(acridin-9-ylamino)pentanoate
SMILESNCCCNCCCCNCCCOC(=O)CCCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C28H41N5O2/c29-16-9-19-30-17-7-8-18-31-20-10-22-35-27(34)15-5-6-21-32-28-23-11-1-3-13-25(23)33-26-14-4-2-12-24(26)28/h1-4,11-14,30-31H,5-10,15-22,29H2,(H,32,33)
InChIKeyUYLWPEOHXVWMMQ-UHFFFAOYSA-N
XLogP4.21
TPSA101.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Related Compounds

3-[2-(acridin-9-ylamino)ethylamino]propanoic acid
CID 71513367
2,3-dihexadecoxypropyl 6-(acridin-9-ylamino)hexanoate
CID 122380332
N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride
CID 131881606
N-acridin-9-yl-N'-[4-[4-(acridin-9-ylamino)butyl-(3-aminopropyl)amino]butyl]-N'-(3-aminopropyl)butane-1,4-diamine;dihydrochloride
CID 45261740
N'-acridin-9-yl-N-(5-acridin-9-ylpentyl)propane-1,3-diamine
CID 58572013
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
N',N'-bis[5-(acridin-9-ylamino)pentyl]pentanediamide
CID 53437318
N'-acridin-9-yl-N-benzylpropane-1,3-diamine
CID 175018670
9-(3-aminopropylamino)-N-hydroxyacridin-1-amine oxide
CID 21142837
1-[4-(3-aminopropylamino)quinolin-3-yl]-2,2,2-trifluoroethanone;hydrochloride
CID 73424883
ethyl 2-[[2-[7-(acridin-9-ylamino)heptylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate
CID 11388260
dodecyl 6-(5-aminopentylamino)hexanoate
CID 58105631

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropylamino)butylamino]propyl 5-(acridin-9-ylamino)pentanoate?
The IUPAC name of 3-[4-(3-aminopropylamino)butylamino]propyl 5-(acridin-9-ylamino)pentanoate (CID 10345062) is 3-[4-(3-aminopropylamino)butylamino]propyl 5-(acridin-9-ylamino)pentanoate.
What is the SMILES notation for 3-[4-(3-aminopropylamino)butylamino]propyl 5-(acridin-9-ylamino)pentanoate?
The canonical SMILES for 3-[4-(3-aminopropylamino)butylamino]propyl 5-(acridin-9-ylamino)pentanoate is NCCCNCCCCNCCCOC(=O)CCCCNc1c2ccccc2nc2ccccc12.
What is the InChIKey of 3-[4-(3-aminopropylamino)butylamino]propyl 5-(acridin-9-ylamino)pentanoate?
The InChIKey is UYLWPEOHXVWMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O2/c29-16-9-19-30-17-7-8-18-31-20-10-22-35-27(34)15-5-6-21-32-28-23-11-1-3-13-25(23)33-26-14-4-2-12-24(26)28/h1-4,11-14,30-31H,5-10,15-22,29H2,(H,32,33).
What are the key properties of 3-[4-(3-aminopropylamino)butylamino]propyl 5-(acridin-9-ylamino)pentanoate?
3-[4-(3-aminopropylamino)butylamino]propyl 5-(acridin-9-ylamino)pentanoate has a molecular weight of 479.67 g/mol, XLogP of 4.21, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropylamino)butylamino]propyl 5-(acridin-9-ylamino)pentanoate is sourced from PubChem (CID 10345062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).