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

C43H80N2O2 — CID 76686178

IUPACheptatriaconta-6,9,28,31-tetraen-19-yl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OC(=O)NCCCN(C)C
InChIInChI=1S/C43H80N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(47-43(46)44-40-37-41-45(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3,(H,44,46)
InChIKeyUDETUYXXVIQAHP-UHFFFAOYSA-N
MW657.12 g/mol
LogP13.44
Rot. Bonds35

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

heptatriaconta-6,9,28,31-tetraen-19-yl N-[3-(dimethylamino)propyl]carbamate (PubChem CID 76686178) has the molecular formula C43H80N2O2 and a molecular weight of 657.12 g/mol. Its IUPAC name is heptatriaconta-6,9,28,31-tetraen-19-yl N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Nameheptatriaconta-6,9,28,31-tetraen-19-yl N-[3-(dimethylamino)propyl]carbamate
PubChem CID76686178
Molecular FormulaC43H80N2O2
Molecular Weight657.12 g/mol
Exact Mass656.62
IUPAC Nameheptatriaconta-6,9,28,31-tetraen-19-yl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OC(=O)NCCCN(C)C
InChIInChI=1S/C43H80N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(47-43(46)44-40-37-41-45(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3,(H,44,46)
InChIKeyUDETUYXXVIQAHP-UHFFFAOYSA-N
XLogP13.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.12
LogP ≤ 513.44
H-Bond Donors ≤ 51
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 heptatriaconta-6,9,28,31-tetraen-19-yl N-[3-(dimethylamino)propyl]carbamate?
The IUPAC name of heptatriaconta-6,9,28,31-tetraen-19-yl N-[3-(dimethylamino)propyl]carbamate (CID 76686178) is heptatriaconta-6,9,28,31-tetraen-19-yl N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for heptatriaconta-6,9,28,31-tetraen-19-yl N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for heptatriaconta-6,9,28,31-tetraen-19-yl N-[3-(dimethylamino)propyl]carbamate is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OC(=O)NCCCN(C)C.
What is the InChIKey of heptatriaconta-6,9,28,31-tetraen-19-yl N-[3-(dimethylamino)propyl]carbamate?
The InChIKey is UDETUYXXVIQAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H80N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(47-43(46)44-40-37-41-45(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3,(H,44,46).
What are the key properties of heptatriaconta-6,9,28,31-tetraen-19-yl N-[3-(dimethylamino)propyl]carbamate?
heptatriaconta-6,9,28,31-tetraen-19-yl N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 657.12 g/mol, XLogP of 13.44, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptatriaconta-6,9,28,31-tetraen-19-yl N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 76686178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).