heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane

C52H104N4O5 — CID 177193961

IUPACheptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane
SMILESCCCCCCCCC(CC)OC.CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC=O)CCCN/C(=N/C)NC(C)=O
InChIInChI=1S/C40H78N4O4.C12H26O/c1-5-7-9-11-16-22-29-38(30-23-17-12-10-8-6-2)48-39(47)31-24-18-15-20-26-34-44(33-25-19-13-14-21-27-36-45)35-28-32-42-40(41-4)43-37(3)46;1-4-6-7-8-9-10-11-12(5-2)13-3/h36,38H,5-35H2,1-4H3,(H2,41,42,43,46);12H,4-11H2,1-3H3
InChIKeyZXAVEXWHJKAJIH-UHFFFAOYSA-N
MW865.43 g/mol
LogP13.85
Rot. Bonds44

About heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane

heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane (PubChem CID 177193961) has the molecular formula C52H104N4O5 and a molecular weight of 865.43 g/mol. Its IUPAC name is heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane
PubChem CID177193961
Molecular FormulaC52H104N4O5
Molecular Weight865.43 g/mol
Exact Mass864.80
IUPAC Nameheptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane
SMILESCCCCCCCCC(CC)OC.CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC=O)CCCN/C(=N/C)NC(C)=O
InChIInChI=1S/C40H78N4O4.C12H26O/c1-5-7-9-11-16-22-29-38(30-23-17-12-10-8-6-2)48-39(47)31-24-18-15-20-26-34-44(33-25-19-13-14-21-27-36-45)35-28-32-42-40(41-4)43-37(3)46;1-4-6-7-8-9-10-11-12(5-2)13-3/h36,38H,5-35H2,1-4H3,(H2,41,42,43,46);12H,4-11H2,1-3H3
InChIKeyZXAVEXWHJKAJIH-UHFFFAOYSA-N
XLogP13.85
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.43
LogP ≤ 513.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane with MolForge

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Related Compounds

decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane
CID 177063063
heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate
CID 126717478
heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate
CID 170790480
9-methoxyheptadecane;undecan-3-yl 8-[3-(ethylaminosulfanyl)propyl-(8-oxooctyl)amino]octanoate
CID 156710094
undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate
CID 155720171
heptadecan-9-yl 8-[3-[(N-methoxy-N'-methylcarbamimidoyl)amino]propyl-[8-[methyl(nonyl)amino]-8-oxooctyl]amino]octanoate
CID 129232610
9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate
CID 171539023
heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate
CID 146475457
dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate
CID 174316997
octan-3-yl 18-oxooctadecanoate
CID 54280507
decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate
CID 155278429
heptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
CID 156710173

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane?
The IUPAC name of heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane (CID 177193961) is heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane.
What is the SMILES notation for heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane?
The canonical SMILES for heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane is CCCCCCCCC(CC)OC.CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC=O)CCCN/C(=N/C)NC(C)=O.
What is the InChIKey of heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane?
The InChIKey is ZXAVEXWHJKAJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78N4O4.C12H26O/c1-5-7-9-11-16-22-29-38(30-23-17-12-10-8-6-2)48-39(47)31-24-18-15-20-26-34-44(33-25-19-13-14-21-27-36-45)35-28-32-42-40(41-4)43-37(3)46;1-4-6-7-8-9-10-11-12(5-2)13-3/h36,38H,5-35H2,1-4H3,(H2,41,42,43,46);12H,4-11H2,1-3H3.
What are the key properties of heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane?
heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane has a molecular weight of 865.43 g/mol, XLogP of 13.85, 44 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-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane is sourced from PubChem (CID 177193961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).