bis(4-methylpentan-1-amine);sulfuric acid

C12H32N2O4S — CID 3055955

IUPACbis(4-methylpentan-1-amine);sulfuric acid
SMILESCC(C)CCCN.CC(C)CCCN.O=S(=O)(O)O
InChIInChI=1S/2C6H15N.H2O4S/c2*1-6(2)4-3-5-7;1-5(2,3)4/h2*6H,3-5,7H2,1-2H3;(H2,1,2,3,4)
InChIKeyYLHOSQWDHBMUSB-UHFFFAOYSA-N
MW300.47 g/mol
LogP2.11
Rot. Bonds6

About bis(4-methylpentan-1-amine);sulfuric acid

bis(4-methylpentan-1-amine);sulfuric acid (PubChem CID 3055955) has the molecular formula C12H32N2O4S and a molecular weight of 300.47 g/mol. Its IUPAC name is bis(4-methylpentan-1-amine);sulfuric acid.

Molecular Properties

Compound Namebis(4-methylpentan-1-amine);sulfuric acid
PubChem CID3055955
Molecular FormulaC12H32N2O4S
Molecular Weight300.47 g/mol
Exact Mass300.21
IUPAC Namebis(4-methylpentan-1-amine);sulfuric acid
SMILESCC(C)CCCN.CC(C)CCCN.O=S(=O)(O)O
InChIInChI=1S/2C6H15N.H2O4S/c2*1-6(2)4-3-5-7;1-5(2,3)4/h2*6H,3-5,7H2,1-2H3;(H2,1,2,3,4)
InChIKeyYLHOSQWDHBMUSB-UHFFFAOYSA-N
XLogP2.11
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-methylpentan-1-amine);sulfuric acid?
The IUPAC name of bis(4-methylpentan-1-amine);sulfuric acid (CID 3055955) is bis(4-methylpentan-1-amine);sulfuric acid.
What is the SMILES notation for bis(4-methylpentan-1-amine);sulfuric acid?
The canonical SMILES for bis(4-methylpentan-1-amine);sulfuric acid is CC(C)CCCN.CC(C)CCCN.O=S(=O)(O)O.
What is the InChIKey of bis(4-methylpentan-1-amine);sulfuric acid?
The InChIKey is YLHOSQWDHBMUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H15N.H2O4S/c2*1-6(2)4-3-5-7;1-5(2,3)4/h2*6H,3-5,7H2,1-2H3;(H2,1,2,3,4).
What are the key properties of bis(4-methylpentan-1-amine);sulfuric acid?
bis(4-methylpentan-1-amine);sulfuric acid has a molecular weight of 300.47 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylpentan-1-amine);sulfuric acid is sourced from PubChem (CID 3055955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).