16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid

C21H42N2O5S — CID 138712454

IUPAC16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid
SMILESCNC(=O)CCCNC(=O)CCCCCCCCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C21H42N2O5S/c1-22-20(24)17-15-18-23-21(25)16-13-11-9-7-5-3-2-4-6-8-10-12-14-19-29(26,27)28/h2-19H2,1H3,(H,22,24)(H,23,25)(H,26,27,28)
InChIKeyPYIGNXSONSJKOO-UHFFFAOYSA-N
MW434.64 g/mol
LogP3.98
Rot. Bonds20

About 16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid

16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid (PubChem CID 138712454) has the molecular formula C21H42N2O5S and a molecular weight of 434.64 g/mol. Its IUPAC name is 16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid.

Molecular Properties

Compound Name16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid
PubChem CID138712454
Molecular FormulaC21H42N2O5S
Molecular Weight434.64 g/mol
Exact Mass434.28
IUPAC Name16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid
SMILESCNC(=O)CCCNC(=O)CCCCCCCCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C21H42N2O5S/c1-22-20(24)17-15-18-23-21(25)16-13-11-9-7-5-3-2-4-6-8-10-12-14-19-29(26,27)28/h2-19H2,1H3,(H,22,24)(H,23,25)(H,26,27,28)
InChIKeyPYIGNXSONSJKOO-UHFFFAOYSA-N
XLogP3.98
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.64
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 101284415
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3-(hexanoylamino)propane-1-sulfonic acid
CID 122611271
4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
CID 101284550
6-amino-N-[6-(methylamino)-6-oxohexyl]hexanamide;methanamine
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3-(undec-10-enoylamino)propane-1-sulfonic acid
CID 101283812
2-(12-methyltridecanoylamino)ethanesulfonic acid
CID 87792920
ethane;N-methyl-6-(propanoylamino)hexanamide
CID 145098119
3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
CID 101283868
N'-(7,7-dimethyloctyl)-N-methyldecanediamide
CID 167085333
2-(hexanoylamino)ethanesulfonic acid
CID 2245940

Frequently Asked Questions

What is the IUPAC name of 16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid?
The IUPAC name of 16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid (CID 138712454) is 16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid.
What is the SMILES notation for 16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid?
The canonical SMILES for 16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid is CNC(=O)CCCNC(=O)CCCCCCCCCCCCCCCS(=O)(=O)O.
What is the InChIKey of 16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid?
The InChIKey is PYIGNXSONSJKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O5S/c1-22-20(24)17-15-18-23-21(25)16-13-11-9-7-5-3-2-4-6-8-10-12-14-19-29(26,27)28/h2-19H2,1H3,(H,22,24)(H,23,25)(H,26,27,28).
What are the key properties of 16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid?
16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid has a molecular weight of 434.64 g/mol, XLogP of 3.98, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid is sourced from PubChem (CID 138712454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).