4-(1,3,5-Triaza-7-phosphaadamantan-1-ium-1-yl)butane-1-sulfonate

Catalog Number	ACM1430837914
CAS	1430837-91-4
Structure
Synonyms	4-((1R,3R,5S,7R)-1,3,5-Triaza-7-phosphaadamantan-1-ium-1-yl)butane-1-sulfonate; PTABS
IUPAC Name	4-(3,5-diaza-1-azonia-7-phosphatricyclo[3.3.1.13,7]decan-1-yl)butane-1-sulfonic acid
Molecular Weight	293.32
Molecular Formula	C10H20N3O3PS
InChI	KGJWBSOVUYDJAT-UHFFFAOYSA-O
InChI Key	InChI=1S/C10H20N3O3PS/c14-18(15,16)4-2-1-3-13-6-11-5-12(7-13)9-17(8-11)10-13/h1-10H2/p+1
Purity	98%
Isomeric SMILES	C1N2C[N+]3(CN1CP(C2)C3)CCCCS(=O)(=O)O

Q&A

What is the molecular formula of 4-(1,3,5-Triaza-7-phosphaadamantan-1-ium-1-yl)butane-1-sulfonate?

The molecular formula is C10H20N3O3PS.

What is the molecular weight of 4-(1,3,5-Triaza-7-phosphaadamantan-1-ium-1-yl)butane-1-sulfonate?

The molecular weight is 293.33g/mol.

What is the exact mass of 4-(1,3,5-Triaza-7-phosphaadamantan-1-ium-1-yl)butane-1-sulfonate?

The exact mass is 293.09629968.

What is the Canonical SMILES representation of 4-(1,3,5-Triaza-7-phosphaadamantan-1-ium-1-yl)butane-1-sulfonate?

C1N2C[N+]3(CN1CP(C2)C3)CCCCS(=O)(=O)[O-]

How many heavy atoms are in 4-(1,3,5-Triaza-7-phosphaadamantan-1-ium-1-yl)butane-1-sulfonate?

There are 18 heavy atoms.

What is the Computed Properties Rotatable Bond Count for 4-(1,3,5-Triaza-7-phosphaadamantan-1-ium-1-yl)butane-1-sulfonate?

The Rotatable Bond Count is 4.

How many defined atom stereocenters are in 4-(1,3,5-Triaza-7-phosphaadamantan-1-ium-1-yl)butane-1-sulfonate?

There are 0 defined atom stereocenters.

What is the topological polar surface area of 4-(1,3,5-Triaza-7-phosphaadamantan-1-ium-1-yl)butane-1-sulfonate?

The topological polar surface area is 72.1.

What is the InChIKey for 4-(1,3,5-Triaza-7-phosphaadamantan-1-ium-1-yl)butane-1-sulfonate?

KGJWBSOVUYDJAT-UHFFFAOYSA-N

What is the IUPAC Name of 4-(1,3,5-Triaza-7-phosphaadamantan-1-ium-1-yl)butane-1-sulfonate?

4-(3,5-Diaza-1-azonia-7-phosphatricyclo[3.3.1.13,7]decan-1-yl)butane-1-sulfonate