N-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-3-[2-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylamino]ethyl-propylamino]propanamide

C48H97N5O3 — CID 59117582

IUPACN-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-3-[2-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylamino]ethyl-propylamino]propanamide
SMILESCCCCCCCC/C=C\CCCCCCCOCNCCNCCN(CCC)CCC(=O)NCCNCOCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C48H97N5O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44-55-46-50-37-36-49-40-43-53(41-6-3)42-35-48(54)52-39-38-51-47-56-45-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,49-51H,4-18,23-47H2,1-3H3,(H,52,54)/b21-19-,22-20-
InChIKeyYDRMXXBLQRGDBF-WRBBJXAJSA-N
MW792.34 g/mol
LogP11.22
Rot. Bonds48

About N-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-3-[2-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylamino]ethyl-propylamino]propanamide

N-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-3-[2-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylamino]ethyl-propylamino]propanamide (PubChem CID 59117582) has the molecular formula C48H97N5O3 and a molecular weight of 792.34 g/mol. Its IUPAC name is N-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-3-[2-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylamino]ethyl-propylamino]propanamide.

Molecular Properties

Compound NameN-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-3-[2-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylamino]ethyl-propylamino]propanamide
PubChem CID59117582
Molecular FormulaC48H97N5O3
Molecular Weight792.34 g/mol
Exact Mass791.76
IUPAC NameN-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-3-[2-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylamino]ethyl-propylamino]propanamide
SMILESCCCCCCCC/C=C\CCCCCCCOCNCCNCCN(CCC)CCC(=O)NCCNCOCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C48H97N5O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44-55-46-50-37-36-49-40-43-53(41-6-3)42-35-48(54)52-39-38-51-47-56-45-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,49-51H,4-18,23-47H2,1-3H3,(H,52,54)/b21-19-,22-20-
InChIKeyYDRMXXBLQRGDBF-WRBBJXAJSA-N
XLogP11.22
TPSA86.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.34
LogP ≤ 511.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-3-[2-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylamino]ethyl-propylamino]propanamide?
The IUPAC name of N-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-3-[2-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylamino]ethyl-propylamino]propanamide (CID 59117582) is N-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-3-[2-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylamino]ethyl-propylamino]propanamide.
What is the SMILES notation for N-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-3-[2-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylamino]ethyl-propylamino]propanamide?
The canonical SMILES for N-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-3-[2-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylamino]ethyl-propylamino]propanamide is CCCCCCCC/C=C\CCCCCCCOCNCCNCCN(CCC)CCC(=O)NCCNCOCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of N-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-3-[2-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylamino]ethyl-propylamino]propanamide?
The InChIKey is YDRMXXBLQRGDBF-WRBBJXAJSA-N. The full InChI is InChI=1S/C48H97N5O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44-55-46-50-37-36-49-40-43-53(41-6-3)42-35-48(54)52-39-38-51-47-56-45-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,49-51H,4-18,23-47H2,1-3H3,(H,52,54)/b21-19-,22-20-.
What are the key properties of N-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-3-[2-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylamino]ethyl-propylamino]propanamide?
N-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-3-[2-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylamino]ethyl-propylamino]propanamide has a molecular weight of 792.34 g/mol, XLogP of 11.22, 48 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethyl]-3-[2-[2-[[(Z)-heptadec-8-enoxy]methylamino]ethylamino]ethyl-propylamino]propanamide is sourced from PubChem (CID 59117582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).