2-(dimethylamino)ethyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate

C42H78N2O2 — CID 58069503

IUPAC2-(dimethylamino)ethyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)OCCN(C)C
InChIInChI=1S/C42H78N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(43-42(45)46-40-39-44(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3,(H,43,45)/b15-13-,16-14-,21-19-,22-20-
InChIKeyCKVUTBBYJHDLDC-KWXKLSQISA-N
MW643.10 g/mol
LogP13.05
Rot. Bonds34

About 2-(dimethylamino)ethyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate

2-(dimethylamino)ethyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate (PubChem CID 58069503) has the molecular formula C42H78N2O2 and a molecular weight of 643.10 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate
PubChem CID58069503
Molecular FormulaC42H78N2O2
Molecular Weight643.10 g/mol
Exact Mass642.61
IUPAC Name2-(dimethylamino)ethyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)OCCN(C)C
InChIInChI=1S/C42H78N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(43-42(45)46-40-39-44(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3,(H,43,45)/b15-13-,16-14-,21-19-,22-20-
InChIKeyCKVUTBBYJHDLDC-KWXKLSQISA-N
XLogP13.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.10
LogP ≤ 513.05
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 2-(dimethylamino)ethyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate?
The IUPAC name of 2-(dimethylamino)ethyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate (CID 58069503) is 2-(dimethylamino)ethyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate?
The InChIKey is CKVUTBBYJHDLDC-KWXKLSQISA-N. The full InChI is InChI=1S/C42H78N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(43-42(45)46-40-39-44(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3,(H,43,45)/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 2-(dimethylamino)ethyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate?
2-(dimethylamino)ethyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate has a molecular weight of 643.10 g/mol, XLogP of 13.05, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamate is sourced from PubChem (CID 58069503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).