ML-7 hydrochloride

CAT: 0024-sc-200557ASize: 50 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-200557ASize:50 mg

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CAS Number

110448-33-4

Chemical Information

1-(5-iodonaphthalene-1-sulfonyl)-1H-hexahydro-1,4-diazepine hydrochloride

CAS Number	110448-33-4
PubChem CID	9803932
IUPAC Name	1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane;hydrochloride
Molecular Formula	C15H18ClIN2O2S
Molecular Weight	452.7
Topological Polar Surface Area	57.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	22
Formal Charge	0
Complexity	451

SMILES

C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3I.Cl

InChI

InChI=1S/C15H17IN2O2S.ClH/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18;/h1-2,4-7,17H,3,8-11H2;1H

InChIKey

KDDALCDYHZIZMH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 110448-33-4

CID: 9803932

Formula: C15H18ClIN2O2S

MW: 452.7

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	452.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	451.98222
Monoisotopic Mass	451.98222
Topological Polar Surface Area	57.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	451
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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