heptadecan-9-yl 8-[3-[[4-(methylamino)pyrimidin-5-yl]amino]propyl-octylamino]octanoate

C41H79N5O2 — CID 168924679

IUPACheptadecan-9-yl 8-[3-[[4-(methylamino)pyrimidin-5-yl]amino]propyl-octylamino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC)CCCNc1cncnc1NC
InChIInChI=1S/C41H79N5O2/c1-5-8-11-14-18-23-29-38(30-24-19-15-12-9-6-2)48-40(47)31-25-20-17-22-27-34-46(33-26-21-16-13-10-7-3)35-28-32-44-39-36-43-37-45-41(39)42-4/h36-38,44H,5-35H2,1-4H3,(H,42,43,45)
InChIKeyOVYFDLQLDHBYSI-UHFFFAOYSA-N
MW674.12 g/mol
LogP11.74
Rot. Bonds36

About heptadecan-9-yl 8-[3-[[4-(methylamino)pyrimidin-5-yl]amino]propyl-octylamino]octanoate

heptadecan-9-yl 8-[3-[[4-(methylamino)pyrimidin-5-yl]amino]propyl-octylamino]octanoate (PubChem CID 168924679) has the molecular formula C41H79N5O2 and a molecular weight of 674.12 g/mol. Its IUPAC name is heptadecan-9-yl 8-[3-[[4-(methylamino)pyrimidin-5-yl]amino]propyl-octylamino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[3-[[4-(methylamino)pyrimidin-5-yl]amino]propyl-octylamino]octanoate
PubChem CID168924679
Molecular FormulaC41H79N5O2
Molecular Weight674.12 g/mol
Exact Mass673.62
IUPAC Nameheptadecan-9-yl 8-[3-[[4-(methylamino)pyrimidin-5-yl]amino]propyl-octylamino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC)CCCNc1cncnc1NC
InChIInChI=1S/C41H79N5O2/c1-5-8-11-14-18-23-29-38(30-24-19-15-12-9-6-2)48-40(47)31-25-20-17-22-27-34-46(33-26-21-16-13-10-7-3)35-28-32-44-39-36-43-37-45-41(39)42-4/h36-38,44H,5-35H2,1-4H3,(H,42,43,45)
InChIKeyOVYFDLQLDHBYSI-UHFFFAOYSA-N
XLogP11.74
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.12
LogP ≤ 511.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze heptadecan-9-yl 8-[3-[[4-(methylamino)pyrimidin-5-yl]amino]propyl-octylamino]octanoate with MolForge

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Related Compounds

heptadecan-9-yl 8-[ethyl-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]octanoate
CID 129232925
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
decan-5-yl 8-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl-tetradecylamino]octanoate
CID 155720182
7-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propyl]amino]heptyl decanoate
CID 135329693
4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid
CID 168924617
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[3-[[4-(methylamino)pyrimidin-5-yl]amino]propyl-octylamino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[3-[[4-(methylamino)pyrimidin-5-yl]amino]propyl-octylamino]octanoate (CID 168924679) is heptadecan-9-yl 8-[3-[[4-(methylamino)pyrimidin-5-yl]amino]propyl-octylamino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[3-[[4-(methylamino)pyrimidin-5-yl]amino]propyl-octylamino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[3-[[4-(methylamino)pyrimidin-5-yl]amino]propyl-octylamino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC)CCCNc1cncnc1NC.
What is the InChIKey of heptadecan-9-yl 8-[3-[[4-(methylamino)pyrimidin-5-yl]amino]propyl-octylamino]octanoate?
The InChIKey is OVYFDLQLDHBYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79N5O2/c1-5-8-11-14-18-23-29-38(30-24-19-15-12-9-6-2)48-40(47)31-25-20-17-22-27-34-46(33-26-21-16-13-10-7-3)35-28-32-44-39-36-43-37-45-41(39)42-4/h36-38,44H,5-35H2,1-4H3,(H,42,43,45).
What are the key properties of heptadecan-9-yl 8-[3-[[4-(methylamino)pyrimidin-5-yl]amino]propyl-octylamino]octanoate?
heptadecan-9-yl 8-[3-[[4-(methylamino)pyrimidin-5-yl]amino]propyl-octylamino]octanoate has a molecular weight of 674.12 g/mol, XLogP of 11.74, 36 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[3-[[4-(methylamino)pyrimidin-5-yl]amino]propyl-octylamino]octanoate is sourced from PubChem (CID 168924679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).