CID 171000795

C14H31NNaO5S+ — CID 171000795

IUPAC—
SMILESCCCCCCCCCCCCOCCOS(=O)(=O)O.[NH].[Na+]
InChIInChI=1S/C14H30O5S.HN.Na/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17;;/h2-14H2,1H3,(H,15,16,17);1H;/q;;+1
InChIKeyGSSVWEDLYJGGAF-UHFFFAOYSA-N
MW348.46 g/mol
LogP0.48
Rot. Bonds15

About CID 171000795

CID 171000795 (PubChem CID 171000795) has the molecular formula C14H31NNaO5S+ and a molecular weight of 348.46 g/mol.

Molecular Properties

Compound NameCID 171000795
PubChem CID171000795
Molecular FormulaC14H31NNaO5S+
Molecular Weight348.46 g/mol
Exact Mass348.18
IUPAC Name—
SMILESCCCCCCCCCCCCOCCOS(=O)(=O)O.[NH].[Na+]
InChIInChI=1S/C14H30O5S.HN.Na/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17;;/h2-14H2,1H3,(H,15,16,17);1H;/q;;+1
InChIKeyGSSVWEDLYJGGAF-UHFFFAOYSA-N
XLogP0.48
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 50.48
H-Bond Donors ≤ 51
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

sodium 2-dodecoxyethyl hydrogen sulfate
CID 23618880
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 14151438
2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate
CID 21351862
2-(2-octadecoxyethoxy)ethyl hydrogen sulfate
CID 100956617
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 11274827
4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butyl hydrogen sulfate
CID 87407743
2-[2-(2-butoxyethoxy)ethoxy]ethyl hydrogen sulfate
CID 150612301
2-[2,2-bis(dodecoxymethyl)-3-(2-sulfooxyethoxy)propoxy]ethyl hydrogen sulfate
CID 90831660
2-[2-(2-sulfooxyethoxymethyl)-3-tetradecoxy-2-(tetradecoxymethyl)propoxy]ethyl hydrogen sulfate
CID 90894715
2-octadec-9-enoxyethyl hydrogen sulfate
CID 73000898
calcium;2-butoxyethyl hydrogen sulfate;hydride
CID 173344418
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135

Frequently Asked Questions

What is the IUPAC name of CID 171000795?
The IUPAC name of CID 171000795 (CID 171000795) is not available.
What is the SMILES notation for CID 171000795?
The canonical SMILES for CID 171000795 is CCCCCCCCCCCCOCCOS(=O)(=O)O.[NH].[Na+].
What is the InChIKey of CID 171000795?
The InChIKey is GSSVWEDLYJGGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O5S.HN.Na/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17;;/h2-14H2,1H3,(H,15,16,17);1H;/q;;+1.
What are the key properties of CID 171000795?
CID 171000795 has a molecular weight of 348.46 g/mol, XLogP of 0.48, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171000795 is sourced from PubChem (CID 171000795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).