[(9Z,29Z)-20-[(dimethylamino)methyl]-18,21-dioxooctatriaconta-9,29-dien-19-yl]-(2-hydroxyethyl)azanium acetate

C45H86N2O5 — CID 87658864

IUPAC[(9Z,29Z)-20-[(dimethylamino)methyl]-18,21-dioxooctatriaconta-9,29-dien-19-yl]-(2-hydroxyethyl)azanium acetate
SMILESCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)C(CN(C)C)C([NH2+]CCO)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H82N2O3.C2H4O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(47)40(39-45(3)4)43(44-37-38-46)42(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2(3)4/h19-22,40,43-44,46H,5-18,23-39H2,1-4H3;1H3,(H,3,4)/b21-19-,22-20-;
InChIKeyCZGGZYUIYCFMMD-JDVCJPALSA-N
MW735.19 g/mol
LogP9.06
Rot. Bonds38

About [(9Z,29Z)-20-[(dimethylamino)methyl]-18,21-dioxooctatriaconta-9,29-dien-19-yl]-(2-hydroxyethyl)azanium acetate

[(9Z,29Z)-20-[(dimethylamino)methyl]-18,21-dioxooctatriaconta-9,29-dien-19-yl]-(2-hydroxyethyl)azanium acetate (PubChem CID 87658864) has the molecular formula C45H86N2O5 and a molecular weight of 735.19 g/mol. Its IUPAC name is [(9Z,29Z)-20-[(dimethylamino)methyl]-18,21-dioxooctatriaconta-9,29-dien-19-yl]-(2-hydroxyethyl)azanium acetate.

Molecular Properties

Compound Name[(9Z,29Z)-20-[(dimethylamino)methyl]-18,21-dioxooctatriaconta-9,29-dien-19-yl]-(2-hydroxyethyl)azanium acetate
PubChem CID87658864
Molecular FormulaC45H86N2O5
Molecular Weight735.19 g/mol
Exact Mass734.65
IUPAC Name[(9Z,29Z)-20-[(dimethylamino)methyl]-18,21-dioxooctatriaconta-9,29-dien-19-yl]-(2-hydroxyethyl)azanium acetate
SMILESCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)C(CN(C)C)C([NH2+]CCO)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H82N2O3.C2H4O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(47)40(39-45(3)4)43(44-37-38-46)42(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2(3)4/h19-22,40,43-44,46H,5-18,23-39H2,1-4H3;1H3,(H,3,4)/b21-19-,22-20-;
InChIKeyCZGGZYUIYCFMMD-JDVCJPALSA-N
XLogP9.06
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.19
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(9Z,29Z)-20-[(dimethylamino)methyl]-18,21-dioxooctatriaconta-9,29-dien-19-yl]-(2-hydroxyethyl)azanium acetate with MolForge

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Related Compounds

19-[(Dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione
CID 54237485
(9Z,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione
CID 87061526
(9Z,29Z)-19-[(dimethylamino)methyl]-20-(1-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione
CID 88087577
19-(Dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione
CID 124000572
(Z)-1-(dimethylamino)-2-[(2-hydroxyethylamino)methyl]icos-11-en-3-one
CID 150948195
methyl 3-[[(Z)-3-[(Z)-octadec-9-enoyl]-5-oxodocos-13-en-2-yl]amino]propanoate
CID 169719650
(Z)-19-hexadecyl-20-(2-hydroxyethylamino)octatriacont-9-en-18-one
CID 169723276
acetic acid;(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione
CID 173049908
acetic acid;(9Z,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione
CID 173129853
(9Z,28Z)-19-(dimethylamino)-19-[2-(2-hydroxyethylamino)ethyl]heptatriaconta-9,28-diene-18,20-dione
CID 174890313
(9Z,20R,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione
CID 175732493
(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione
CID 87289975

Frequently Asked Questions

What is the IUPAC name of [(9Z,29Z)-20-[(dimethylamino)methyl]-18,21-dioxooctatriaconta-9,29-dien-19-yl]-(2-hydroxyethyl)azanium acetate?
The IUPAC name of [(9Z,29Z)-20-[(dimethylamino)methyl]-18,21-dioxooctatriaconta-9,29-dien-19-yl]-(2-hydroxyethyl)azanium acetate (CID 87658864) is [(9Z,29Z)-20-[(dimethylamino)methyl]-18,21-dioxooctatriaconta-9,29-dien-19-yl]-(2-hydroxyethyl)azanium acetate.
What is the SMILES notation for [(9Z,29Z)-20-[(dimethylamino)methyl]-18,21-dioxooctatriaconta-9,29-dien-19-yl]-(2-hydroxyethyl)azanium acetate?
The canonical SMILES for [(9Z,29Z)-20-[(dimethylamino)methyl]-18,21-dioxooctatriaconta-9,29-dien-19-yl]-(2-hydroxyethyl)azanium acetate is CC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)C(CN(C)C)C([NH2+]CCO)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(9Z,29Z)-20-[(dimethylamino)methyl]-18,21-dioxooctatriaconta-9,29-dien-19-yl]-(2-hydroxyethyl)azanium acetate?
The InChIKey is CZGGZYUIYCFMMD-JDVCJPALSA-N. The full InChI is InChI=1S/C43H82N2O3.C2H4O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(47)40(39-45(3)4)43(44-37-38-46)42(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2(3)4/h19-22,40,43-44,46H,5-18,23-39H2,1-4H3;1H3,(H,3,4)/b21-19-,22-20-;.
What are the key properties of [(9Z,29Z)-20-[(dimethylamino)methyl]-18,21-dioxooctatriaconta-9,29-dien-19-yl]-(2-hydroxyethyl)azanium acetate?
[(9Z,29Z)-20-[(dimethylamino)methyl]-18,21-dioxooctatriaconta-9,29-dien-19-yl]-(2-hydroxyethyl)azanium acetate has a molecular weight of 735.19 g/mol, XLogP of 9.06, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,29Z)-20-[(dimethylamino)methyl]-18,21-dioxooctatriaconta-9,29-dien-19-yl]-(2-hydroxyethyl)azanium acetate is sourced from PubChem (CID 87658864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).