sodium 3-(hexylcarbamoylamino)propane-1-sulfonate

C10H21N2NaO4S — CID 58931822

IUPACsodium 3-(hexylcarbamoylamino)propane-1-sulfonate
SMILESCCCCCCNC(=O)NCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H22N2O4S.Na/c1-2-3-4-5-7-11-10(13)12-8-6-9-17(14,15)16;/h2-9H2,1H3,(H2,11,12,13)(H,14,15,16);/q;+1/p-1
InChIKeyYIUGCJRMJBIDIQ-UHFFFAOYSA-M
MW288.34 g/mol
LogP-2.19
Rot. Bonds9

About sodium 3-(hexylcarbamoylamino)propane-1-sulfonate

sodium 3-(hexylcarbamoylamino)propane-1-sulfonate (PubChem CID 58931822) has the molecular formula C10H21N2NaO4S and a molecular weight of 288.34 g/mol. Its IUPAC name is sodium 3-(hexylcarbamoylamino)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(hexylcarbamoylamino)propane-1-sulfonate
PubChem CID58931822
Molecular FormulaC10H21N2NaO4S
Molecular Weight288.34 g/mol
Exact Mass288.11
IUPAC Namesodium 3-(hexylcarbamoylamino)propane-1-sulfonate
SMILESCCCCCCNC(=O)NCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H22N2O4S.Na/c1-2-3-4-5-7-11-10(13)12-8-6-9-17(14,15)16;/h2-9H2,1H3,(H2,11,12,13)(H,14,15,16);/q;+1/p-1
InChIKeyYIUGCJRMJBIDIQ-UHFFFAOYSA-M
XLogP-2.19
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 5-2.19
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of sodium 3-(hexylcarbamoylamino)propane-1-sulfonate?
The IUPAC name of sodium 3-(hexylcarbamoylamino)propane-1-sulfonate (CID 58931822) is sodium 3-(hexylcarbamoylamino)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(hexylcarbamoylamino)propane-1-sulfonate?
The canonical SMILES for sodium 3-(hexylcarbamoylamino)propane-1-sulfonate is CCCCCCNC(=O)NCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(hexylcarbamoylamino)propane-1-sulfonate?
The InChIKey is YIUGCJRMJBIDIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22N2O4S.Na/c1-2-3-4-5-7-11-10(13)12-8-6-9-17(14,15)16;/h2-9H2,1H3,(H2,11,12,13)(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 3-(hexylcarbamoylamino)propane-1-sulfonate?
sodium 3-(hexylcarbamoylamino)propane-1-sulfonate has a molecular weight of 288.34 g/mol, XLogP of -2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(hexylcarbamoylamino)propane-1-sulfonate is sourced from PubChem (CID 58931822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).