3-carbamoyl-3-sulfohenicosanoic acid

C22H43NO6S — CID 88790589

IUPAC3-carbamoyl-3-sulfohenicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CC(=O)O)(C(N)=O)S(=O)(=O)O
InChIInChI=1S/C22H43NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(21(23)26,19-20(24)25)30(27,28)29/h2-19H2,1H3,(H2,23,26)(H,24,25)(H,27,28,29)
InChIKeyYMWZQDVMMSBHKA-UHFFFAOYSA-N
MW449.65 g/mol
LogP5.22
Rot. Bonds21

About 3-carbamoyl-3-sulfohenicosanoic acid

3-carbamoyl-3-sulfohenicosanoic acid (PubChem CID 88790589) has the molecular formula C22H43NO6S and a molecular weight of 449.65 g/mol. Its IUPAC name is 3-carbamoyl-3-sulfohenicosanoic acid.

Molecular Properties

Compound Name3-carbamoyl-3-sulfohenicosanoic acid
PubChem CID88790589
Molecular FormulaC22H43NO6S
Molecular Weight449.65 g/mol
Exact Mass449.28
IUPAC Name3-carbamoyl-3-sulfohenicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CC(=O)O)(C(N)=O)S(=O)(=O)O
InChIInChI=1S/C22H43NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(21(23)26,19-20(24)25)30(27,28)29/h2-19H2,1H3,(H2,23,26)(H,24,25)(H,27,28,29)
InChIKeyYMWZQDVMMSBHKA-UHFFFAOYSA-N
XLogP5.22
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.65
LogP ≤ 55.22
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 19078855
3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid
CID 158623206
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CID 22413088
2,2-dioctylbutanedioic acid;sulfuric acid
CID 88714241
2-octyl-2-sulfobutanedioate
CID 19931599
magnesium 2-dodecyl-2-sulfobutanedioate
CID 172782522
2-icosyl-2-pentyldocosanamide
CID 175538156
CID 87600511
CID 87600511
sodium 3-ethoxycarbonyl-3-sulfononanoate
CID 158316955
2-[bis(2-hydroxyethyl)amino]ethanol;2-ethyl-2-sulfooctadecanoic acid
CID 173041865
disodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide
CID 163214366
2,2-di(pentadecyl)butanedioic acid
CID 88541002

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-3-sulfohenicosanoic acid?
The IUPAC name of 3-carbamoyl-3-sulfohenicosanoic acid (CID 88790589) is 3-carbamoyl-3-sulfohenicosanoic acid.
What is the SMILES notation for 3-carbamoyl-3-sulfohenicosanoic acid?
The canonical SMILES for 3-carbamoyl-3-sulfohenicosanoic acid is CCCCCCCCCCCCCCCCCCC(CC(=O)O)(C(N)=O)S(=O)(=O)O.
What is the InChIKey of 3-carbamoyl-3-sulfohenicosanoic acid?
The InChIKey is YMWZQDVMMSBHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(21(23)26,19-20(24)25)30(27,28)29/h2-19H2,1H3,(H2,23,26)(H,24,25)(H,27,28,29).
What are the key properties of 3-carbamoyl-3-sulfohenicosanoic acid?
3-carbamoyl-3-sulfohenicosanoic acid has a molecular weight of 449.65 g/mol, XLogP of 5.22, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-3-sulfohenicosanoic acid is sourced from PubChem (CID 88790589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).