(9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid

C40H77NO6S — CID 175302717

IUPAC(9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CN(C)C)C(=O)CCCCCCC/C=C\CCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C40H75NO2.H2O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42)38(37-41(3)4)40(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5(2,3)4/h19-22,38H,5-18,23-37H2,1-4H3;(H2,1,2,3,4)/b21-19-,22-20-;
InChIKeyQVYHSWLHRNZURS-JDVCJPALSA-N
MW700.12 g/mol
LogP11.72
Rot. Bonds34

About (9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid

(9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid (PubChem CID 175302717) has the molecular formula C40H77NO6S and a molecular weight of 700.12 g/mol. Its IUPAC name is (9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid.

Molecular Properties

Compound Name(9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid
PubChem CID175302717
Molecular FormulaC40H77NO6S
Molecular Weight700.12 g/mol
Exact Mass699.55
IUPAC Name(9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CN(C)C)C(=O)CCCCCCC/C=C\CCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C40H75NO2.H2O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42)38(37-41(3)4)40(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5(2,3)4/h19-22,38H,5-18,23-37H2,1-4H3;(H2,1,2,3,4)/b21-19-,22-20-;
InChIKeyQVYHSWLHRNZURS-JDVCJPALSA-N
XLogP11.72
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.12
LogP ≤ 511.72
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

23-[(dimethylamino)methyl]pentatetracontane-22,24-dione
CID 141463289
(9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione
CID 161286409
(9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate
CID 175023291
sodium;hydride;(Z)-octadec-9-enamide;sulfuric acid
CID 174552501
(Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid
CID 87401017
(9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione
CID 141268780
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
(9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione
CID 170167805
amino (Z)-octadec-9-enoate;sulfuric acid
CID 174913688
1-amino-3-oxoicos-11-ene-2-sulfonic acid
CID 173088949
[1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate
CID 76724276

Frequently Asked Questions

What is the IUPAC name of (9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid?
The IUPAC name of (9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid (CID 175302717) is (9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid.
What is the SMILES notation for (9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid?
The canonical SMILES for (9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid is CCCCCCCC/C=C\CCCCCCCC(=O)C(CN(C)C)C(=O)CCCCCCC/C=C\CCCCCCCC.O=S(=O)(O)O.
What is the InChIKey of (9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid?
The InChIKey is QVYHSWLHRNZURS-JDVCJPALSA-N. The full InChI is InChI=1S/C40H75NO2.H2O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42)38(37-41(3)4)40(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5(2,3)4/h19-22,38H,5-18,23-37H2,1-4H3;(H2,1,2,3,4)/b21-19-,22-20-;.
What are the key properties of (9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid?
(9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid has a molecular weight of 700.12 g/mol, XLogP of 11.72, 34 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid is sourced from PubChem (CID 175302717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).