4-[2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methylheptane-1,7-disulfonic acid

C13H29NO7S2 — CID 89397530

IUPAC4-[2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methylheptane-1,7-disulfonic acid
SMILESCN(CCO)CCC(C)(CCCS(=O)(=O)O)CCCS(=O)(=O)O
InChIInChI=1S/C13H29NO7S2/c1-13(5-3-11-22(16,17)18,6-4-12-23(19,20)21)7-8-14(2)9-10-15/h15H,3-12H2,1-2H3,(H,16,17,18)(H,19,20,21)
InChIKeyIOTJNCSACOEFHZ-UHFFFAOYSA-N
MW375.51 g/mol
LogP0.64
Rot. Bonds13

About 4-[2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methylheptane-1,7-disulfonic acid

4-[2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methylheptane-1,7-disulfonic acid (PubChem CID 89397530) has the molecular formula C13H29NO7S2 and a molecular weight of 375.51 g/mol. Its IUPAC name is 4-[2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methylheptane-1,7-disulfonic acid.

Molecular Properties

Compound Name4-[2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methylheptane-1,7-disulfonic acid
PubChem CID89397530
Molecular FormulaC13H29NO7S2
Molecular Weight375.51 g/mol
Exact Mass375.14
IUPAC Name4-[2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methylheptane-1,7-disulfonic acid
SMILESCN(CCO)CCC(C)(CCCS(=O)(=O)O)CCCS(=O)(=O)O
InChIInChI=1S/C13H29NO7S2/c1-13(5-3-11-22(16,17)18,6-4-12-23(19,20)21)7-8-14(2)9-10-15/h15H,3-12H2,1-2H3,(H,16,17,18)(H,19,20,21)
InChIKeyIOTJNCSACOEFHZ-UHFFFAOYSA-N
XLogP0.64
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid
CID 90429262
2-[2-hydroxyethyl(methyl)amino]ethanol;sulfamic acid
CID 174686265
3-[methyl(pentyl)amino]propane-1-sulfonic acid
CID 90277670
4-[bis(2-hydroxyethyl)amino]butane-1-sulfonic acid
CID 22348636
3-[methyl(octyl)amino]propane-1-sulfonic acid
CID 87820222
tris(butane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 160534419
4-[ethyl(methyl)amino]butane-1-sulfonic acid
CID 54170447
ethane;2-[2-hydroxyethyl(methyl)amino]ethanol
CID 169191994
CID 175797293
CID 175797293
3-[methyl(3-trimethoxysilylpropyl)amino]propane-1-sulfonic acid
CID 46830547
3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid
CID 11976636
2-[2-hydroxyethyl(methyl)amino]ethanol;propane
CID 142839761

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methylheptane-1,7-disulfonic acid?
The IUPAC name of 4-[2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methylheptane-1,7-disulfonic acid (CID 89397530) is 4-[2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methylheptane-1,7-disulfonic acid.
What is the SMILES notation for 4-[2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methylheptane-1,7-disulfonic acid?
The canonical SMILES for 4-[2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methylheptane-1,7-disulfonic acid is CN(CCO)CCC(C)(CCCS(=O)(=O)O)CCCS(=O)(=O)O.
What is the InChIKey of 4-[2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methylheptane-1,7-disulfonic acid?
The InChIKey is IOTJNCSACOEFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO7S2/c1-13(5-3-11-22(16,17)18,6-4-12-23(19,20)21)7-8-14(2)9-10-15/h15H,3-12H2,1-2H3,(H,16,17,18)(H,19,20,21).
What are the key properties of 4-[2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methylheptane-1,7-disulfonic acid?
4-[2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methylheptane-1,7-disulfonic acid has a molecular weight of 375.51 g/mol, XLogP of 0.64, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methylheptane-1,7-disulfonic acid is sourced from PubChem (CID 89397530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).