sodium 1,3-bis(6-methylheptoxy)propan-2-yl sulfate

C19H39NaO6S — CID 23675883

IUPACsodium 1,3-bis(6-methylheptoxy)propan-2-yl sulfate
SMILESCC(C)CCCCCOCC(COCCCCCC(C)C)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H40O6S.Na/c1-17(2)11-7-5-9-13-23-15-19(25-26(20,21)22)16-24-14-10-6-8-12-18(3)4;/h17-19H,5-16H2,1-4H3,(H,20,21,22);/q;+1/p-1
InChIKeyKBDHWKSNDTVDGP-UHFFFAOYSA-M
MW418.57 g/mol
LogP1.30
Rot. Bonds18

About sodium 1,3-bis(6-methylheptoxy)propan-2-yl sulfate

sodium 1,3-bis(6-methylheptoxy)propan-2-yl sulfate (PubChem CID 23675883) has the molecular formula C19H39NaO6S and a molecular weight of 418.57 g/mol. Its IUPAC name is sodium 1,3-bis(6-methylheptoxy)propan-2-yl sulfate.

Molecular Properties

Compound Namesodium 1,3-bis(6-methylheptoxy)propan-2-yl sulfate
PubChem CID23675883
Molecular FormulaC19H39NaO6S
Molecular Weight418.57 g/mol
Exact Mass418.24
IUPAC Namesodium 1,3-bis(6-methylheptoxy)propan-2-yl sulfate
SMILESCC(C)CCCCCOCC(COCCCCCC(C)C)OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H40O6S.Na/c1-17(2)11-7-5-9-13-23-15-19(25-26(20,21)22)16-24-14-10-6-8-12-18(3)4;/h17-19H,5-16H2,1-4H3,(H,20,21,22);/q;+1/p-1
InChIKeyKBDHWKSNDTVDGP-UHFFFAOYSA-M
XLogP1.30
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate
CID 101020285
6-methyl-1-[3-(2-methylpropoxy)propoxy]heptane
CID 171593627
7-methyl-1-(2-methylpropoxy)octane
CID 23222552
6-methyl-1-(2-methylpropoxy)heptane
CID 58371735
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium nonacosan-15-yl sulfate
CID 175684938
disodium;20-sulfonatooxyicosan-5-yl sulfate
CID 23426304
sodium 1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl sulfate
CID 175684919
sodium nonadecan-5-yl sulfate
CID 175685922
sodium octadecan-5-yl sulfate
CID 172840129
24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700
6-methyl-1-[2-(6-methylheptoxy)ethoxy]heptane
CID 150695983

Frequently Asked Questions

What is the IUPAC name of sodium 1,3-bis(6-methylheptoxy)propan-2-yl sulfate?
The IUPAC name of sodium 1,3-bis(6-methylheptoxy)propan-2-yl sulfate (CID 23675883) is sodium 1,3-bis(6-methylheptoxy)propan-2-yl sulfate.
What is the SMILES notation for sodium 1,3-bis(6-methylheptoxy)propan-2-yl sulfate?
The canonical SMILES for sodium 1,3-bis(6-methylheptoxy)propan-2-yl sulfate is CC(C)CCCCCOCC(COCCCCCC(C)C)OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1,3-bis(6-methylheptoxy)propan-2-yl sulfate?
The InChIKey is KBDHWKSNDTVDGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H40O6S.Na/c1-17(2)11-7-5-9-13-23-15-19(25-26(20,21)22)16-24-14-10-6-8-12-18(3)4;/h17-19H,5-16H2,1-4H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 1,3-bis(6-methylheptoxy)propan-2-yl sulfate?
sodium 1,3-bis(6-methylheptoxy)propan-2-yl sulfate has a molecular weight of 418.57 g/mol, XLogP of 1.30, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,3-bis(6-methylheptoxy)propan-2-yl sulfate is sourced from PubChem (CID 23675883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).