[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] N-[3-(methylamino)propyl]carbamate

C42H78N2O2 — CID 87519728

IUPAC[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] N-[3-(methylamino)propyl]carbamate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)NCCCNC
InChIInChI=1S/C42H78N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41(46-42(45)44-40-36-39-43-3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41,43H,4-11,16-17,22-40H2,1-3H3,(H,44,45)/b14-12-,15-13-,20-18-,21-19-
InChIKeyDUAPWCOMOYLYMM-QYCRHRGJSA-N
MW643.10 g/mol
LogP13.10
Rot. Bonds35

About [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] N-[3-(methylamino)propyl]carbamate

[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] N-[3-(methylamino)propyl]carbamate (PubChem CID 87519728) has the molecular formula C42H78N2O2 and a molecular weight of 643.10 g/mol. Its IUPAC name is [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] N-[3-(methylamino)propyl]carbamate.

Molecular Properties

Compound Name[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] N-[3-(methylamino)propyl]carbamate
PubChem CID87519728
Molecular FormulaC42H78N2O2
Molecular Weight643.10 g/mol
Exact Mass642.61
IUPAC Name[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] N-[3-(methylamino)propyl]carbamate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)NCCCNC
InChIInChI=1S/C42H78N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41(46-42(45)44-40-36-39-43-3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41,43H,4-11,16-17,22-40H2,1-3H3,(H,44,45)/b14-12-,15-13-,20-18-,21-19-
InChIKeyDUAPWCOMOYLYMM-QYCRHRGJSA-N
XLogP13.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.10
LogP ≤ 513.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] N-[3-(methylamino)propyl]carbamate?
The IUPAC name of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] N-[3-(methylamino)propyl]carbamate (CID 87519728) is [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] N-[3-(methylamino)propyl]carbamate.
What is the SMILES notation for [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] N-[3-(methylamino)propyl]carbamate?
The canonical SMILES for [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] N-[3-(methylamino)propyl]carbamate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)NCCCNC.
What is the InChIKey of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] N-[3-(methylamino)propyl]carbamate?
The InChIKey is DUAPWCOMOYLYMM-QYCRHRGJSA-N. The full InChI is InChI=1S/C42H78N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41(46-42(45)44-40-36-39-43-3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41,43H,4-11,16-17,22-40H2,1-3H3,(H,44,45)/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] N-[3-(methylamino)propyl]carbamate?
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] N-[3-(methylamino)propyl]carbamate has a molecular weight of 643.10 g/mol, XLogP of 13.10, 35 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] N-[3-(methylamino)propyl]carbamate is sourced from PubChem (CID 87519728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).