4,10-Bis[(1-oxido-2-pyridinyl)methyl]-1,7-bis[2-(acetylamino)ethylmethanesulfonothioate]ditrifluoroacetate salt

CAS

947326-26-3

Catalog Number

ACM947326263

Category

Other Products

Molecular Weight

1005.06

Molecular Formula

C₃₄H₅₀F₆N₈O₁₂S₄

MSDS COA Spec Sheet

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Specification

Synonyms

Methanesulfonothioic Acid S1,S1'-[[4,10-Bis[(1-oxido-2-pyridinyl)methyl]-1,4,7,10
-tetraazacyclododecane-1,7-diyl]bis[(1-oxo-2,1-ethanediyl)imino-2,1-ethanediyl]] Ester Ditrifluoroacetate; CLaNP-5;

IUPAC Name

N-(2-methylsulfonylsulfanylethyl)-2-[7-[2-(2-methylsulfonylsulfanylethylamino)-2-oxoethyl]-4,10-bis[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide

InChI Key

NKRAXHQHLKDBFC-UHFFFAOYSA-N

Appearance

Off-White Solid

Exact Mass

1004.23000

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of the compound?

The molecular formula of the compound is C30H48N8O8S4.

What are the synonyms for the compound?

The synonyms for the compound are 947326-26-3, 4,10-Bis[(1-oxido-2-pyridinyl)methyl]-1,7-bis[2-(acetylamino)ethylmethanesulfonothioate]ditrifluoroacetate salt, and 4,10-Bis[(1-oxido-2-pyridinyl)methyl]-1,7-bis[2-(acetylamino)ethylmethanesulfonothioate] Ditrifluoroacetate Salt.

What is the molecular weight of the compound?

The molecular weight of the compound is 777.0 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is N-(2-methylsulfonylsulfanylethyl)-2-[7-[2-(2-methylsulfonylsulfanylethylamino)-2-oxoethyl]-4,10-bis[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C30H48N8O8S4/c1-49(43,44)47-21-9-31-29(39)25-35-17-13-33(23-27-7-3-5-11-37(27)41)15-19-36(26-30(40)32-10-22-48-50(2,45)46)20-16-34(14-18-35)24-28-8-4-6-12-38(28)42/h3-8,11-12H,9-10,13-26H2,1-2H3,(H,31,39)(H,32,40).

What is the InChIKey of the compound?

The InChIKey of the compound is NKRAXHQHLKDBFC-UHFFFAOYSA-N.

What is the Canonical SMILES of the compound?

The Canonical SMILES of the compound is CS(=O)(=O)SCCNC(=O)CN1CCN(CCN(CCN(CC1)CC2=CC=CC=[N+]2[O-])CC(=O)NCCSS(=O)(=O)C)CC3=CC=CC=[N+]3[O-].

What is the CAS number of the compound?

The CAS number of the compound is 947326-26-3.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value of the compound is -2.6.

Is the compound canonicalized?

Yes, the compound is canonicalized.

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