bis(heptan-2-amine); sulfuric acid

• ChemBase ID: 104101
• Molecular Formular: C14H36N2O4S
• Molecular Mass: 328.51164
• Monoisotopic Mass: 328.23957864
• SMILES: CCCCCC(C)N.CCCCCC(C)N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.CCCCCC(N)C.CCCCCC(N)C
• InChI: InChI=1S/2C7H17N.H2O4S/c2*1-3-4-5-6-7(2)8;1-5(2,3)4/h2*7H,3-6,8H2,1-2H3;(H2,1,2,3,4)
• InChIKey: XKUUMWKWUZRRPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(heptan-2-amine); sulfuric acid
• IUPAC Traditional name: sulfuric acid; bis(tuaminoheptane)
• Synonyms: 2-AMINOHEPTANE SULFATE; Tuaminoheptane; 2-AMINOHEPTANE

Database IDs

• CAS Number: 6411-75-2
• EC Number: 229-113-5
• PubChem SID: 162091481
• PubChem CID: 44134533

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0235083
• LogD (pH = 7.4): -0.727207
• Log P: 2.0041525
• Molar Refractivity: 37.4132 cm^3
• Polarizability: 15.189125 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MQ5600000

DETAILS

MP Biomedicals - 02154742

(Tuaminoheptane) Hemisulfate Salt

MP Biomedicals - 05201492

MP Biomedicals Rare Chemical collection