3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]propyl-trimethylazanium

C44H83N2O2+ — CID 53244550

IUPAC3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]propyl-trimethylazanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)NCCC[N+](C)(C)C
InChIInChI=1S/C44H82N2O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-43(48-44(47)45-41-38-42-46(3,4)5)40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,43H,6-13,18-19,24-42H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-
InChIKeyFGJRUKOBDBMMML-ZPPAUJSGSA-O
MW672.16 g/mol
LogP13.58
Rot. Bonds35

About 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]propyl-trimethylazanium

3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]propyl-trimethylazanium (PubChem CID 53244550) has the molecular formula C44H83N2O2+ and a molecular weight of 672.16 g/mol. Its IUPAC name is 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]propyl-trimethylazanium
PubChem CID53244550
Molecular FormulaC44H83N2O2+
Molecular Weight672.16 g/mol
Exact Mass671.64
IUPAC Name3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]propyl-trimethylazanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)NCCC[N+](C)(C)C
InChIInChI=1S/C44H82N2O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-43(48-44(47)45-41-38-42-46(3,4)5)40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,43H,6-13,18-19,24-42H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-
InChIKeyFGJRUKOBDBMMML-ZPPAUJSGSA-O
XLogP13.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.16
LogP ≤ 513.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]propyl-trimethylazanium?
The IUPAC name of 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]propyl-trimethylazanium (CID 53244550) is 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]propyl-trimethylazanium?
The canonical SMILES for 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]propyl-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)NCCC[N+](C)(C)C.
What is the InChIKey of 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]propyl-trimethylazanium?
The InChIKey is FGJRUKOBDBMMML-ZPPAUJSGSA-O. The full InChI is InChI=1S/C44H82N2O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-43(48-44(47)45-41-38-42-46(3,4)5)40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,43H,6-13,18-19,24-42H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-.
What are the key properties of 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]propyl-trimethylazanium?
3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]propyl-trimethylazanium has a molecular weight of 672.16 g/mol, XLogP of 13.58, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]propyl-trimethylazanium is sourced from PubChem (CID 53244550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).