(Z)-1-[2-(dimethylamino)ethylsulfonyl]nonadec-10-en-2-one

C23H45NO3S — CID 157396142

IUPAC(Z)-1-[2-(dimethylamino)ethylsulfonyl]nonadec-10-en-2-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CS(=O)(=O)CCN(C)C
InChIInChI=1S/C23H45NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)22-28(26,27)21-20-24(2)3/h11-12H,4-10,13-22H2,1-3H3/b12-11-
InChIKeyDUEJLLNCXMIPJN-QXMHVHEDSA-N
MW415.68 g/mol
LogP5.57
Rot. Bonds20

About (Z)-1-[2-(dimethylamino)ethylsulfonyl]nonadec-10-en-2-one

(Z)-1-[2-(dimethylamino)ethylsulfonyl]nonadec-10-en-2-one (PubChem CID 157396142) has the molecular formula C23H45NO3S and a molecular weight of 415.68 g/mol. Its IUPAC name is (Z)-1-[2-(dimethylamino)ethylsulfonyl]nonadec-10-en-2-one.

Molecular Properties

Compound Name(Z)-1-[2-(dimethylamino)ethylsulfonyl]nonadec-10-en-2-one
PubChem CID157396142
Molecular FormulaC23H45NO3S
Molecular Weight415.68 g/mol
Exact Mass415.31
IUPAC Name(Z)-1-[2-(dimethylamino)ethylsulfonyl]nonadec-10-en-2-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CS(=O)(=O)CCN(C)C
InChIInChI=1S/C23H45NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)22-28(26,27)21-20-24(2)3/h11-12H,4-10,13-22H2,1-3H3/b12-11-
InChIKeyDUEJLLNCXMIPJN-QXMHVHEDSA-N
XLogP5.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.68
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-triacont-15-ene-8,23-dione
CID 11849500
sodium 3-oxoicos-11-ene-1-sulfonate
CID 173441530
(E)-nonadec-12-en-9-one
CID 15584258
(Z)-hexadec-9-enethioic S-acid
CID 121337660
(9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione
CID 140870796
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
methyl (Z)-3-oxoicos-11-ene-1-sulfonate
CID 174643406
1-(dimethylamino)nonan-3-one
CID 115345762
(9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride
CID 174966673
N,N-dimethylhexadec-7-en-1-amine
CID 3085374

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-(dimethylamino)ethylsulfonyl]nonadec-10-en-2-one?
The IUPAC name of (Z)-1-[2-(dimethylamino)ethylsulfonyl]nonadec-10-en-2-one (CID 157396142) is (Z)-1-[2-(dimethylamino)ethylsulfonyl]nonadec-10-en-2-one.
What is the SMILES notation for (Z)-1-[2-(dimethylamino)ethylsulfonyl]nonadec-10-en-2-one?
The canonical SMILES for (Z)-1-[2-(dimethylamino)ethylsulfonyl]nonadec-10-en-2-one is CCCCCCCC/C=C\CCCCCCCC(=O)CS(=O)(=O)CCN(C)C.
What is the InChIKey of (Z)-1-[2-(dimethylamino)ethylsulfonyl]nonadec-10-en-2-one?
The InChIKey is DUEJLLNCXMIPJN-QXMHVHEDSA-N. The full InChI is InChI=1S/C23H45NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)22-28(26,27)21-20-24(2)3/h11-12H,4-10,13-22H2,1-3H3/b12-11-.
What are the key properties of (Z)-1-[2-(dimethylamino)ethylsulfonyl]nonadec-10-en-2-one?
(Z)-1-[2-(dimethylamino)ethylsulfonyl]nonadec-10-en-2-one has a molecular weight of 415.68 g/mol, XLogP of 5.57, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-(dimethylamino)ethylsulfonyl]nonadec-10-en-2-one is sourced from PubChem (CID 157396142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).