heptadecan-9-yl 8-[3-[(N-methoxy-N'-methylcarbamimidoyl)amino]propyl-[8-[methyl(nonyl)amino]-8-oxooctyl]amino]octanoate

C49H99N5O4 — CID 129232610

IUPACheptadecan-9-yl 8-[3-[(N-methoxy-N'-methylcarbamimidoyl)amino]propyl-[8-[methyl(nonyl)amino]-8-oxooctyl]amino]octanoate
SMILESCCCCCCCCCN(C)C(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCN/C(=N/C)NOC
InChIInChI=1S/C49H99N5O4/c1-7-10-13-16-19-26-33-42-53(5)47(55)39-31-24-20-27-34-43-54(45-36-41-51-49(50-4)52-57-6)44-35-28-21-25-32-40-48(56)58-46(37-29-22-17-14-11-8-2)38-30-23-18-15-12-9-3/h46H,7-45H2,1-6H3,(H2,50,51,52)
InChIKeyWEAVSDMOPPTKJA-UHFFFAOYSA-N
MW822.36 g/mol
LogP12.71
Rot. Bonds44

About heptadecan-9-yl 8-[3-[(N-methoxy-N'-methylcarbamimidoyl)amino]propyl-[8-[methyl(nonyl)amino]-8-oxooctyl]amino]octanoate

heptadecan-9-yl 8-[3-[(N-methoxy-N'-methylcarbamimidoyl)amino]propyl-[8-[methyl(nonyl)amino]-8-oxooctyl]amino]octanoate (PubChem CID 129232610) has the molecular formula C49H99N5O4 and a molecular weight of 822.36 g/mol. Its IUPAC name is heptadecan-9-yl 8-[3-[(N-methoxy-N'-methylcarbamimidoyl)amino]propyl-[8-[methyl(nonyl)amino]-8-oxooctyl]amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[3-[(N-methoxy-N'-methylcarbamimidoyl)amino]propyl-[8-[methyl(nonyl)amino]-8-oxooctyl]amino]octanoate
PubChem CID129232610
Molecular FormulaC49H99N5O4
Molecular Weight822.36 g/mol
Exact Mass821.77
IUPAC Nameheptadecan-9-yl 8-[3-[(N-methoxy-N'-methylcarbamimidoyl)amino]propyl-[8-[methyl(nonyl)amino]-8-oxooctyl]amino]octanoate
SMILESCCCCCCCCCN(C)C(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCN/C(=N/C)NOC
InChIInChI=1S/C49H99N5O4/c1-7-10-13-16-19-26-33-42-53(5)47(55)39-31-24-20-27-34-43-54(45-36-41-51-49(50-4)52-57-6)44-35-28-21-25-32-40-48(56)58-46(37-29-22-17-14-11-8-2)38-30-23-18-15-12-9-3/h46H,7-45H2,1-6H3,(H2,50,51,52)
InChIKeyWEAVSDMOPPTKJA-UHFFFAOYSA-N
XLogP12.71
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.36
LogP ≤ 512.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 155278526
heptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate
CID 161496164
1-iodoundecan-6-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate
CID 155720144
heptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 167695416
heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane
CID 177193961
dodecan-6-yl 8-[[4-(methoxyamino)-4-oxobutyl]-pentadecylamino]octanoate;formic acid
CID 155720008
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-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate
CID 155278429
dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate
CID 174316997
nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 175629643

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[3-[(N-methoxy-N'-methylcarbamimidoyl)amino]propyl-[8-[methyl(nonyl)amino]-8-oxooctyl]amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[3-[(N-methoxy-N'-methylcarbamimidoyl)amino]propyl-[8-[methyl(nonyl)amino]-8-oxooctyl]amino]octanoate (CID 129232610) is heptadecan-9-yl 8-[3-[(N-methoxy-N'-methylcarbamimidoyl)amino]propyl-[8-[methyl(nonyl)amino]-8-oxooctyl]amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[3-[(N-methoxy-N'-methylcarbamimidoyl)amino]propyl-[8-[methyl(nonyl)amino]-8-oxooctyl]amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[3-[(N-methoxy-N'-methylcarbamimidoyl)amino]propyl-[8-[methyl(nonyl)amino]-8-oxooctyl]amino]octanoate is CCCCCCCCCN(C)C(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCN/C(=N/C)NOC.
What is the InChIKey of heptadecan-9-yl 8-[3-[(N-methoxy-N'-methylcarbamimidoyl)amino]propyl-[8-[methyl(nonyl)amino]-8-oxooctyl]amino]octanoate?
The InChIKey is WEAVSDMOPPTKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H99N5O4/c1-7-10-13-16-19-26-33-42-53(5)47(55)39-31-24-20-27-34-43-54(45-36-41-51-49(50-4)52-57-6)44-35-28-21-25-32-40-48(56)58-46(37-29-22-17-14-11-8-2)38-30-23-18-15-12-9-3/h46H,7-45H2,1-6H3,(H2,50,51,52).
What are the key properties of heptadecan-9-yl 8-[3-[(N-methoxy-N'-methylcarbamimidoyl)amino]propyl-[8-[methyl(nonyl)amino]-8-oxooctyl]amino]octanoate?
heptadecan-9-yl 8-[3-[(N-methoxy-N'-methylcarbamimidoyl)amino]propyl-[8-[methyl(nonyl)amino]-8-oxooctyl]amino]octanoate has a molecular weight of 822.36 g/mol, XLogP of 12.71, 44 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[3-[(N-methoxy-N'-methylcarbamimidoyl)amino]propyl-[8-[methyl(nonyl)amino]-8-oxooctyl]amino]octanoate is sourced from PubChem (CID 129232610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).