2-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamoyloxy]ethyl-trimethylazanium

C43H81N2O2+ — CID 53244552

IUPAC2-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamoyloxy]ethyl-trimethylazanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)OCC[N+](C)(C)C
InChIInChI=1S/C43H80N2O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(44-43(46)47-41-40-45(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-
InChIKeyZWWVBGNHHPMQIQ-ZPPAUJSGSA-O
MW658.13 g/mol
LogP13.19
Rot. Bonds34

About 2-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamoyloxy]ethyl-trimethylazanium

2-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamoyloxy]ethyl-trimethylazanium (PubChem CID 53244552) has the molecular formula C43H81N2O2+ and a molecular weight of 658.13 g/mol. Its IUPAC name is 2-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamoyloxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamoyloxy]ethyl-trimethylazanium
PubChem CID53244552
Molecular FormulaC43H81N2O2+
Molecular Weight658.13 g/mol
Exact Mass657.63
IUPAC Name2-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamoyloxy]ethyl-trimethylazanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)OCC[N+](C)(C)C
InChIInChI=1S/C43H80N2O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(44-43(46)47-41-40-45(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-
InChIKeyZWWVBGNHHPMQIQ-ZPPAUJSGSA-O
XLogP13.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.13
LogP ≤ 513.19
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 2-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamoyloxy]ethyl-trimethylazanium?
The IUPAC name of 2-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamoyloxy]ethyl-trimethylazanium (CID 53244552) is 2-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamoyloxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamoyloxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamoyloxy]ethyl-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamoyloxy]ethyl-trimethylazanium?
The InChIKey is ZWWVBGNHHPMQIQ-ZPPAUJSGSA-O. The full InChI is InChI=1S/C43H80N2O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(44-43(46)47-41-40-45(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-.
What are the key properties of 2-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamoyloxy]ethyl-trimethylazanium?
2-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamoyloxy]ethyl-trimethylazanium has a molecular weight of 658.13 g/mol, XLogP of 13.19, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamoyloxy]ethyl-trimethylazanium is sourced from PubChem (CID 53244552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).