3-amino-3-(2-hydroxyethyl)pentane-1,5-diol;sulfuric acid

C7H19NO7S — CID 90239687

IUPAC3-amino-3-(2-hydroxyethyl)pentane-1,5-diol;sulfuric acid
SMILESNC(CCO)(CCO)CCO.O=S(=O)(O)O
InChIInChI=1S/C7H17NO3.H2O4S/c8-7(1-4-9,2-5-10)3-6-11;1-5(2,3)4/h9-11H,1-6,8H2;(H2,1,2,3,4)
InChIKeyLNQSYDXQPCORKV-UHFFFAOYSA-N
MW261.30 g/mol
LogP-1.82
Rot. Bonds6

About 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol;sulfuric acid

3-amino-3-(2-hydroxyethyl)pentane-1,5-diol;sulfuric acid (PubChem CID 90239687) has the molecular formula C7H19NO7S and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol;sulfuric acid.

Molecular Properties

Compound Name3-amino-3-(2-hydroxyethyl)pentane-1,5-diol;sulfuric acid
PubChem CID90239687
Molecular FormulaC7H19NO7S
Molecular Weight261.30 g/mol
Exact Mass261.09
IUPAC Name3-amino-3-(2-hydroxyethyl)pentane-1,5-diol;sulfuric acid
SMILESNC(CCO)(CCO)CCO.O=S(=O)(O)O
InChIInChI=1S/C7H17NO3.H2O4S/c8-7(1-4-9,2-5-10)3-6-11;1-5(2,3)4/h9-11H,1-6,8H2;(H2,1,2,3,4)
InChIKeyLNQSYDXQPCORKV-UHFFFAOYSA-N
XLogP-1.82
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.30
LogP ≤ 5-1.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol;sulfuric acid?
The IUPAC name of 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol;sulfuric acid (CID 90239687) is 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol;sulfuric acid.
What is the SMILES notation for 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol;sulfuric acid?
The canonical SMILES for 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol;sulfuric acid is NC(CCO)(CCO)CCO.O=S(=O)(O)O.
What is the InChIKey of 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol;sulfuric acid?
The InChIKey is LNQSYDXQPCORKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3.H2O4S/c8-7(1-4-9,2-5-10)3-6-11;1-5(2,3)4/h9-11H,1-6,8H2;(H2,1,2,3,4).
What are the key properties of 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol;sulfuric acid?
3-amino-3-(2-hydroxyethyl)pentane-1,5-diol;sulfuric acid has a molecular weight of 261.30 g/mol, XLogP of -1.82, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol;sulfuric acid is sourced from PubChem (CID 90239687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).