heptadecan-9-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate

C39H78N6O3 — CID 170754828

IUPACheptadecan-9-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate
SMILESC=NN/C(N)=N\CNCCCN(CCCCCCCC=O)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C39H78N6O3/c1-4-6-8-10-15-21-28-37(29-22-16-11-9-7-5-2)48-38(47)30-23-17-14-19-25-33-45(32-24-18-12-13-20-26-35-46)34-27-31-42-36-43-39(40)44-41-3/h35,37,42H,3-34,36H2,1-2H3,(H3,40,43,44)
InChIKeyAUWXDPASVMQGBT-UHFFFAOYSA-N
MW679.09 g/mol
LogP9.04
Rot. Bonds38

About heptadecan-9-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate

heptadecan-9-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate (PubChem CID 170754828) has the molecular formula C39H78N6O3 and a molecular weight of 679.09 g/mol. Its IUPAC name is heptadecan-9-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate
PubChem CID170754828
Molecular FormulaC39H78N6O3
Molecular Weight679.09 g/mol
Exact Mass678.61
IUPAC Nameheptadecan-9-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate
SMILESC=NN/C(N)=N\CNCCCN(CCCCCCCC=O)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C39H78N6O3/c1-4-6-8-10-15-21-28-37(29-22-16-11-9-7-5-2)48-38(47)30-23-17-14-19-25-33-45(32-24-18-12-13-20-26-35-46)34-27-31-42-36-43-39(40)44-41-3/h35,37,42H,3-34,36H2,1-2H3,(H3,40,43,44)
InChIKeyAUWXDPASVMQGBT-UHFFFAOYSA-N
XLogP9.04
TPSA121.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.09
LogP ≤ 59.04
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-methoxyheptadecane;undecan-3-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate
CID 171539023
heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate
CID 170790480
heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate
CID 146475457
undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate
CID 155720171
heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate
CID 126717478
3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 130238352
heptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
CID 156710173
decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane
CID 177063063
decan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 166923339
tetradecan-7-yl 8-[2-(2-aminoethylamino)ethyl-hexadecylamino]octanoate
CID 170759413
heptadecan-9-yl 8-[8-oxooctyl-[3-[(6-oxo-1H-pyrimidin-4-yl)amino]propyl]amino]octanoate
CID 168924434
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate (CID 170754828) is heptadecan-9-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate is C=NN/C(N)=N\CNCCCN(CCCCCCCC=O)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate?
The InChIKey is AUWXDPASVMQGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78N6O3/c1-4-6-8-10-15-21-28-37(29-22-16-11-9-7-5-2)48-38(47)30-23-17-14-19-25-33-45(32-24-18-12-13-20-26-35-46)34-27-31-42-36-43-39(40)44-41-3/h35,37,42H,3-34,36H2,1-2H3,(H3,40,43,44).
What are the key properties of heptadecan-9-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate?
heptadecan-9-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate has a molecular weight of 679.09 g/mol, XLogP of 9.04, 38 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[3-[[(Z)-[amino-(2-methylidenehydrazinyl)methylidene]amino]methylamino]propyl-(8-oxooctyl)amino]octanoate is sourced from PubChem (CID 170754828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).