heptadecan-9-yl 8-[2-isocyanoethyl-(4-nonoxy-4-oxobutyl)amino]octanoate

C41H78N2O4 — CID 140886998

IUPACheptadecan-9-yl 8-[2-isocyanoethyl-(4-nonoxy-4-oxobutyl)amino]octanoate
SMILES[C-]#[N+]CCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCC(=O)OCCCCCCCCC
InChIInChI=1S/C41H78N2O4/c1-5-8-11-14-17-23-28-38-46-40(44)33-29-36-43(37-34-42-4)35-27-22-18-21-26-32-41(45)47-39(30-24-19-15-12-9-6-2)31-25-20-16-13-10-7-3/h39H,5-38H2,1-3H3
InChIKeySHRAMZKLZCLPEG-UHFFFAOYSA-N
MW663.09 g/mol
LogP12.04
Rot. Bonds37

About heptadecan-9-yl 8-[2-isocyanoethyl-(4-nonoxy-4-oxobutyl)amino]octanoate

heptadecan-9-yl 8-[2-isocyanoethyl-(4-nonoxy-4-oxobutyl)amino]octanoate (PubChem CID 140886998) has the molecular formula C41H78N2O4 and a molecular weight of 663.09 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-isocyanoethyl-(4-nonoxy-4-oxobutyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-isocyanoethyl-(4-nonoxy-4-oxobutyl)amino]octanoate
PubChem CID140886998
Molecular FormulaC41H78N2O4
Molecular Weight663.09 g/mol
Exact Mass662.60
IUPAC Nameheptadecan-9-yl 8-[2-isocyanoethyl-(4-nonoxy-4-oxobutyl)amino]octanoate
SMILES[C-]#[N+]CCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCC(=O)OCCCCCCCCC
InChIInChI=1S/C41H78N2O4/c1-5-8-11-14-17-23-28-38-46-40(44)33-29-36-43(37-34-42-4)35-27-22-18-21-26-32-41(45)47-39(30-24-19-15-12-9-6-2)31-25-20-16-13-10-7-3/h39H,5-38H2,1-3H3
InChIKeySHRAMZKLZCLPEG-UHFFFAOYSA-N
XLogP12.04
TPSA60.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.09
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[2-isocyanoethyl-(4-nonoxy-4-oxobutyl)amino]octanoate with MolForge

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Related Compounds

nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-isocyanobutyl)amino]octanoate
CID 177260005
pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate
CID 171836806
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-isocyanoethyl-(4-nonoxy-4-oxobutyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[2-isocyanoethyl-(4-nonoxy-4-oxobutyl)amino]octanoate (CID 140886998) is heptadecan-9-yl 8-[2-isocyanoethyl-(4-nonoxy-4-oxobutyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[2-isocyanoethyl-(4-nonoxy-4-oxobutyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[2-isocyanoethyl-(4-nonoxy-4-oxobutyl)amino]octanoate is [C-]#[N+]CCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCC(=O)OCCCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[2-isocyanoethyl-(4-nonoxy-4-oxobutyl)amino]octanoate?
The InChIKey is SHRAMZKLZCLPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H78N2O4/c1-5-8-11-14-17-23-28-38-46-40(44)33-29-36-43(37-34-42-4)35-27-22-18-21-26-32-41(45)47-39(30-24-19-15-12-9-6-2)31-25-20-16-13-10-7-3/h39H,5-38H2,1-3H3.
What are the key properties of heptadecan-9-yl 8-[2-isocyanoethyl-(4-nonoxy-4-oxobutyl)amino]octanoate?
heptadecan-9-yl 8-[2-isocyanoethyl-(4-nonoxy-4-oxobutyl)amino]octanoate has a molecular weight of 663.09 g/mol, XLogP of 12.04, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[2-isocyanoethyl-(4-nonoxy-4-oxobutyl)amino]octanoate is sourced from PubChem (CID 140886998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).