(9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate

C42H81NO7S — CID 175023291

IUPAC(9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CN(C)CCO)C(=O)CCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C41H77NO3.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)39(38-42(3)36-37-43)41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h18-21,39,43H,4-17,22-38H2,1-3H3;1H3,(H,2,3,4)/b20-18-,21-19-;
InChIKeyGDJUHIMEMGGOHS-YIQDKWKASA-N
MW744.18 g/mol
LogP11.18
Rot. Bonds37

About (9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate

(9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate (PubChem CID 175023291) has the molecular formula C42H81NO7S and a molecular weight of 744.18 g/mol. Its IUPAC name is (9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate.

Molecular Properties

Compound Name(9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate
PubChem CID175023291
Molecular FormulaC42H81NO7S
Molecular Weight744.18 g/mol
Exact Mass743.57
IUPAC Name(9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CN(C)CCO)C(=O)CCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C41H77NO3.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)39(38-42(3)36-37-43)41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h18-21,39,43H,4-17,22-38H2,1-3H3;1H3,(H,2,3,4)/b20-18-,21-19-;
InChIKeyGDJUHIMEMGGOHS-YIQDKWKASA-N
XLogP11.18
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.18
LogP ≤ 511.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate with MolForge

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Related Compounds

(9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid
CID 175302717
(9Z,28Z)-19-amino-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate
CID 173200733
(9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione
CID 161286409
2-[methyl-[(Z)-2-[(Z)-octadec-9-enyl]icos-11-enyl]amino]ethanol
CID 141469823
(9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione
CID 141268780
2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid
CID 173461101
N-ethoxy-N-methylethanamine;methyl hydrogen sulfate;(Z)-octadec-9-enoic acid
CID 174888113
[(Z)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hydrogen sulfate
CID 139972377
17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate
CID 175095177
ethyl hydrogen sulfate;(Z)-N-ethyl-N-methyloctadec-9-enamide
CID 174782302
(Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid
CID 121330534
[2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 54424817

Frequently Asked Questions

What is the IUPAC name of (9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate?
The IUPAC name of (9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate (CID 175023291) is (9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate.
What is the SMILES notation for (9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate?
The canonical SMILES for (9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate is CCCCCCCC/C=C\CCCCCCCC(=O)C(CN(C)CCO)C(=O)CCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)O.
What is the InChIKey of (9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate?
The InChIKey is GDJUHIMEMGGOHS-YIQDKWKASA-N. The full InChI is InChI=1S/C41H77NO3.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)39(38-42(3)36-37-43)41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h18-21,39,43H,4-17,22-38H2,1-3H3;1H3,(H,2,3,4)/b20-18-,21-19-;.
What are the key properties of (9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate?
(9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate has a molecular weight of 744.18 g/mol, XLogP of 11.18, 37 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate is sourced from PubChem (CID 175023291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).