(9Z,28Z)-19-(dimethylamino)-19-[2-(2-hydroxyethylamino)ethyl]heptatriaconta-9,28-diene-18,20-dione

C43H82N2O3 — CID 174890313

IUPAC(9Z,28Z)-19-(dimethylamino)-19-[2-(2-hydroxyethylamino)ethyl]heptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CCNCCO)(C(=O)CCCCCCC/C=C\CCCCCCCC)N(C)C
InChIInChI=1S/C43H82N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(47)43(45(3)4,37-38-44-39-40-46)42(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,44,46H,5-18,23-40H2,1-4H3/b21-19-,22-20-
InChIKeyVZLVXGQLGOBKMR-WRBBJXAJSA-N
MW675.14 g/mol
LogP11.47
Rot. Bonds38

About (9Z,28Z)-19-(dimethylamino)-19-[2-(2-hydroxyethylamino)ethyl]heptatriaconta-9,28-diene-18,20-dione

(9Z,28Z)-19-(dimethylamino)-19-[2-(2-hydroxyethylamino)ethyl]heptatriaconta-9,28-diene-18,20-dione (PubChem CID 174890313) has the molecular formula C43H82N2O3 and a molecular weight of 675.14 g/mol. Its IUPAC name is (9Z,28Z)-19-(dimethylamino)-19-[2-(2-hydroxyethylamino)ethyl]heptatriaconta-9,28-diene-18,20-dione.

Molecular Properties

Compound Name(9Z,28Z)-19-(dimethylamino)-19-[2-(2-hydroxyethylamino)ethyl]heptatriaconta-9,28-diene-18,20-dione
PubChem CID174890313
Molecular FormulaC43H82N2O3
Molecular Weight675.14 g/mol
Exact Mass674.63
IUPAC Name(9Z,28Z)-19-(dimethylamino)-19-[2-(2-hydroxyethylamino)ethyl]heptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CCNCCO)(C(=O)CCCCCCC/C=C\CCCCCCCC)N(C)C
InChIInChI=1S/C43H82N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(47)43(45(3)4,37-38-44-39-40-46)42(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,44,46H,5-18,23-40H2,1-4H3/b21-19-,22-20-
InChIKeyVZLVXGQLGOBKMR-WRBBJXAJSA-N
XLogP11.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.14
LogP ≤ 511.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-(dimethylamino)-19-[2-(2-hydroxyethylamino)ethyl]heptatriaconta-9,28-diene-18,20-dione?
The IUPAC name of (9Z,28Z)-19-(dimethylamino)-19-[2-(2-hydroxyethylamino)ethyl]heptatriaconta-9,28-diene-18,20-dione (CID 174890313) is (9Z,28Z)-19-(dimethylamino)-19-[2-(2-hydroxyethylamino)ethyl]heptatriaconta-9,28-diene-18,20-dione.
What is the SMILES notation for (9Z,28Z)-19-(dimethylamino)-19-[2-(2-hydroxyethylamino)ethyl]heptatriaconta-9,28-diene-18,20-dione?
The canonical SMILES for (9Z,28Z)-19-(dimethylamino)-19-[2-(2-hydroxyethylamino)ethyl]heptatriaconta-9,28-diene-18,20-dione is CCCCCCCC/C=C\CCCCCCCC(=O)C(CCNCCO)(C(=O)CCCCCCC/C=C\CCCCCCCC)N(C)C.
What is the InChIKey of (9Z,28Z)-19-(dimethylamino)-19-[2-(2-hydroxyethylamino)ethyl]heptatriaconta-9,28-diene-18,20-dione?
The InChIKey is VZLVXGQLGOBKMR-WRBBJXAJSA-N. The full InChI is InChI=1S/C43H82N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(47)43(45(3)4,37-38-44-39-40-46)42(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,44,46H,5-18,23-40H2,1-4H3/b21-19-,22-20-.
What are the key properties of (9Z,28Z)-19-(dimethylamino)-19-[2-(2-hydroxyethylamino)ethyl]heptatriaconta-9,28-diene-18,20-dione?
(9Z,28Z)-19-(dimethylamino)-19-[2-(2-hydroxyethylamino)ethyl]heptatriaconta-9,28-diene-18,20-dione has a molecular weight of 675.14 g/mol, XLogP of 11.47, 38 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,28Z)-19-(dimethylamino)-19-[2-(2-hydroxyethylamino)ethyl]heptatriaconta-9,28-diene-18,20-dione is sourced from PubChem (CID 174890313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).