2,3-dihexadecoxypropyl 6-(acridin-9-ylamino)hexanoate

C54H90N2O4 — CID 122380332

IUPAC2,3-dihexadecoxypropyl 6-(acridin-9-ylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCNc1c2ccccc2nc2ccccc12)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H90N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-36-44-58-46-48(59-45-37-28-26-24-22-20-18-16-14-12-10-8-6-4-2)47-60-53(57)42-30-29-35-43-55-54-49-38-31-33-40-51(49)56-52-41-34-32-39-50(52)54/h31-34,38-41,48H,3-30,35-37,42-47H2,1-2H3,(H,55,56)
InChIKeyTXZSTRMKVXDFQQ-UHFFFAOYSA-N
MW831.32 g/mol
LogP16.27
Rot. Bonds42

About 2,3-dihexadecoxypropyl 6-(acridin-9-ylamino)hexanoate

2,3-dihexadecoxypropyl 6-(acridin-9-ylamino)hexanoate (PubChem CID 122380332) has the molecular formula C54H90N2O4 and a molecular weight of 831.32 g/mol. Its IUPAC name is 2,3-dihexadecoxypropyl 6-(acridin-9-ylamino)hexanoate.

Molecular Properties

Compound Name2,3-dihexadecoxypropyl 6-(acridin-9-ylamino)hexanoate
PubChem CID122380332
Molecular FormulaC54H90N2O4
Molecular Weight831.32 g/mol
Exact Mass830.69
IUPAC Name2,3-dihexadecoxypropyl 6-(acridin-9-ylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCNc1c2ccccc2nc2ccccc12)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H90N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-36-44-58-46-48(59-45-37-28-26-24-22-20-18-16-14-12-10-8-6-4-2)47-60-53(57)42-30-29-35-43-55-54-49-38-31-33-40-51(49)56-52-41-34-32-39-50(52)54/h31-34,38-41,48H,3-30,35-37,42-47H2,1-2H3,(H,55,56)
InChIKeyTXZSTRMKVXDFQQ-UHFFFAOYSA-N
XLogP16.27
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.32
LogP ≤ 516.27
H-Bond Donors ≤ 51
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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Related Compounds

2,3-didecoxypropyl decanoate
CID 87344729
[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
CID 131754071
(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
CID 131758543
5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid
CID 18633107
3-[4-(3-aminopropylamino)butylamino]propyl 5-(acridin-9-ylamino)pentanoate
CID 10345062
[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate
CID 18612293
2,3-dioctadecoxypropyl 12-[(7-nitro-[1,2]oxazolo[4,5-c]pyridin-4-yl)amino]dodecanoate
CID 22677217
2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate
CID 169059655
2,3-dioctadecoxypropyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
CID 147919368
5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid
CID 90243035
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294

Frequently Asked Questions

What is the IUPAC name of 2,3-dihexadecoxypropyl 6-(acridin-9-ylamino)hexanoate?
The IUPAC name of 2,3-dihexadecoxypropyl 6-(acridin-9-ylamino)hexanoate (CID 122380332) is 2,3-dihexadecoxypropyl 6-(acridin-9-ylamino)hexanoate.
What is the SMILES notation for 2,3-dihexadecoxypropyl 6-(acridin-9-ylamino)hexanoate?
The canonical SMILES for 2,3-dihexadecoxypropyl 6-(acridin-9-ylamino)hexanoate is CCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCNc1c2ccccc2nc2ccccc12)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-dihexadecoxypropyl 6-(acridin-9-ylamino)hexanoate?
The InChIKey is TXZSTRMKVXDFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H90N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-36-44-58-46-48(59-45-37-28-26-24-22-20-18-16-14-12-10-8-6-4-2)47-60-53(57)42-30-29-35-43-55-54-49-38-31-33-40-51(49)56-52-41-34-32-39-50(52)54/h31-34,38-41,48H,3-30,35-37,42-47H2,1-2H3,(H,55,56).
What are the key properties of 2,3-dihexadecoxypropyl 6-(acridin-9-ylamino)hexanoate?
2,3-dihexadecoxypropyl 6-(acridin-9-ylamino)hexanoate has a molecular weight of 831.32 g/mol, XLogP of 16.27, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihexadecoxypropyl 6-(acridin-9-ylamino)hexanoate is sourced from PubChem (CID 122380332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).