CID 59990211

C23H45NO4S2- — CID 59990211

IUPAC—
SMILESCCCCCCCCCCCCCCCCSC[CH]C(=O)NC(C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C23H46NO4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29-20-18-22(25)24-23(2,3)21-30(26,27)28/h18H,4-17,19-21H2,1-3H3,(H,24,25)(H,26,27,28)/p-1
InChIKeyIJQIMMQQRUVBKS-UHFFFAOYSA-M
MW463.75 g/mol
LogP5.85
Rot. Bonds21

About CID 59990211

CID 59990211 (PubChem CID 59990211) has the molecular formula C23H45NO4S2- and a molecular weight of 463.75 g/mol.

Molecular Properties

Compound NameCID 59990211
PubChem CID59990211
Molecular FormulaC23H45NO4S2-
Molecular Weight463.75 g/mol
Exact Mass463.28
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCSC[CH]C(=O)NC(C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C23H46NO4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29-20-18-22(25)24-23(2,3)21-30(26,27)28/h18H,4-17,19-21H2,1-3H3,(H,24,25)(H,26,27,28)/p-1
InChIKeyIJQIMMQQRUVBKS-UHFFFAOYSA-M
XLogP5.85
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.75
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid
CID 20764777
2-methyl-2-(3-octylsulfanylpropanoylamino)propane-1-sulfonic acid
CID 88832156
2-methyl-2-(3-octadecylsulfanylpropanoylamino)propane-1-sulfonic acid
CID 89264166
carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 162072286
sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175540751
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium
CID 15271536
sodium 2-(but-3-enoylamino)-2-methylpropane-1-sulfonate
CID 140659924
2-octylsulfanylacetaldehyde
CID 57017153
11-octadecylsulfanylundecanehydrazide
CID 18183822
butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87377360
N-(2-hydroxypropan-2-yl)heptanamide
CID 139307065
6-octadecylsulfanylhexanoic acid
CID 21260175

Frequently Asked Questions

What is the IUPAC name of CID 59990211?
The IUPAC name of CID 59990211 (CID 59990211) is not available.
What is the SMILES notation for CID 59990211?
The canonical SMILES for CID 59990211 is CCCCCCCCCCCCCCCCSC[CH]C(=O)NC(C)(C)CS(=O)(=O)[O-].
What is the InChIKey of CID 59990211?
The InChIKey is IJQIMMQQRUVBKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H46NO4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-29-20-18-22(25)24-23(2,3)21-30(26,27)28/h18H,4-17,19-21H2,1-3H3,(H,24,25)(H,26,27,28)/p-1.
What are the key properties of CID 59990211?
CID 59990211 has a molecular weight of 463.75 g/mol, XLogP of 5.85, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59990211 is sourced from PubChem (CID 59990211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).