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Structure

[[(3,5,5-trimethylhexyl)imino]bis(methylene)]bisphosphonic acid, sodium salt

CAS
94232-76-5
Catalog Number
ACM94232765
Category
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What is the molecular formula of the compound in the reference?

The molecular formula of the compound is C11H23NNa4O6P2.

What is the molecular weight of the compound?

The molecular weight of the compound is 419.21 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is tetrasodium; 3,5,5-trimethyl-N,N-bis(phosphonatomethyl)hexan-1-amine.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C11H27NO6P2.4Na/c1-10(7-11(2,3)4)5-6-12(8-19(13,14)15)9-20(16,17)18;;;;/h10H,5-9H2,1-4H3,(H2,13,14,15)(H2,16,17,18);;;;/q;4*+1/p-4.

What is the InChIKey of the compound?

The InChIKey of the compound is QHAFCOFPFIVMIV-UHFFFAOYSA-J.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is CC(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CC(C)(C)C.[Na+].[Na+].[Na+].[Na+].

What is the CAS number of the compound?

The CAS number of the compound is 94087-55-5.

How many hydrogen bond donor counts are there in the compound?

There are 0 hydrogen bond donor counts in the compound.

How many hydrogen bond acceptor counts are there in the compound?

There are 7 hydrogen bond acceptor counts in the compound.

What is the topological polar surface area of the compound?

The topological polar surface area of the compound is 130 Ų.

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