(9Z,28Z)-19-[2-(2-aminoethoxy)ethyl]-N,N-dimethylheptatriaconta-9,28-dien-19-amine

C43H86N2O — CID 87967899

IUPAC(9Z,28Z)-19-[2-(2-aminoethoxy)ethyl]-N,N-dimethylheptatriaconta-9,28-dien-19-amine
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)(CCOCCN)N(C)C
InChIInChI=1S/C43H86N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(45(3)4,39-41-46-42-40-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-42,44H2,1-4H3/b21-19-,22-20-
InChIKeyWUZPUWBNANOWIZ-WRBBJXAJSA-N
MW647.17 g/mol
LogP13.51
Rot. Bonds38

About (9Z,28Z)-19-[2-(2-aminoethoxy)ethyl]-N,N-dimethylheptatriaconta-9,28-dien-19-amine

(9Z,28Z)-19-[2-(2-aminoethoxy)ethyl]-N,N-dimethylheptatriaconta-9,28-dien-19-amine (PubChem CID 87967899) has the molecular formula C43H86N2O and a molecular weight of 647.17 g/mol. Its IUPAC name is (9Z,28Z)-19-[2-(2-aminoethoxy)ethyl]-N,N-dimethylheptatriaconta-9,28-dien-19-amine.

Molecular Properties

Compound Name(9Z,28Z)-19-[2-(2-aminoethoxy)ethyl]-N,N-dimethylheptatriaconta-9,28-dien-19-amine
PubChem CID87967899
Molecular FormulaC43H86N2O
Molecular Weight647.17 g/mol
Exact Mass646.67
IUPAC Name(9Z,28Z)-19-[2-(2-aminoethoxy)ethyl]-N,N-dimethylheptatriaconta-9,28-dien-19-amine
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)(CCOCCN)N(C)C
InChIInChI=1S/C43H86N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(45(3)4,39-41-46-42-40-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-42,44H2,1-4H3/b21-19-,22-20-
InChIKeyWUZPUWBNANOWIZ-WRBBJXAJSA-N
XLogP13.51
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.17
LogP ≤ 513.51
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 (9Z,28Z)-19-[2-(2-aminoethoxy)ethyl]-N,N-dimethylheptatriaconta-9,28-dien-19-amine?
The IUPAC name of (9Z,28Z)-19-[2-(2-aminoethoxy)ethyl]-N,N-dimethylheptatriaconta-9,28-dien-19-amine (CID 87967899) is (9Z,28Z)-19-[2-(2-aminoethoxy)ethyl]-N,N-dimethylheptatriaconta-9,28-dien-19-amine.
What is the SMILES notation for (9Z,28Z)-19-[2-(2-aminoethoxy)ethyl]-N,N-dimethylheptatriaconta-9,28-dien-19-amine?
The canonical SMILES for (9Z,28Z)-19-[2-(2-aminoethoxy)ethyl]-N,N-dimethylheptatriaconta-9,28-dien-19-amine is CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)(CCOCCN)N(C)C.
What is the InChIKey of (9Z,28Z)-19-[2-(2-aminoethoxy)ethyl]-N,N-dimethylheptatriaconta-9,28-dien-19-amine?
The InChIKey is WUZPUWBNANOWIZ-WRBBJXAJSA-N. The full InChI is InChI=1S/C43H86N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(45(3)4,39-41-46-42-40-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-42,44H2,1-4H3/b21-19-,22-20-.
What are the key properties of (9Z,28Z)-19-[2-(2-aminoethoxy)ethyl]-N,N-dimethylheptatriaconta-9,28-dien-19-amine?
(9Z,28Z)-19-[2-(2-aminoethoxy)ethyl]-N,N-dimethylheptatriaconta-9,28-dien-19-amine has a molecular weight of 647.17 g/mol, XLogP of 13.51, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,28Z)-19-[2-(2-aminoethoxy)ethyl]-N,N-dimethylheptatriaconta-9,28-dien-19-amine is sourced from PubChem (CID 87967899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).