Nexopamil

CAT: 0127-BUP11611-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP11611-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

136033-49-3

Synonyms

LU49938, LU 49938, LU-49938

Purity

=98%

Smiles

[C@@](CCCN(CCCCCC)C)(C(C)C)(C#N)C1=CC(OC)=C(OC)C(OC)=C1

Chemical Information

Nexopamil

Nexopamil is a small molecule drug. Nexopamil has a monoisotopic molecular weight of 404.3 Da.

CAS Number	136033-49-3
PubChem CID	65984
IUPAC Name	(2S)-5-[hexyl(methyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
Molecular Formula	C24H40N2O3
Molecular Weight	404.6
XLogP	4.2
Topological Polar Surface Area	54.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	14
Heavy Atom Count	29
Formal Charge	0
Complexity	476

SMILES

CCCCCCN(C)CCC[C@@](C#N)(C1=CC(=C(C(=C1)OC)OC)OC)C(C)C

InChI

InChI=1S/C24H40N2O3/c1-8-9-10-11-14-26(4)15-12-13-24(18-25,19(2)3)20-16-21(27-5)23(29-7)22(17-20)28-6/h16-17,19H,8-15H2,1-7H3/t24-/m0/s1

InChIKey

SKDZEFVVFACNLS-DEOSSOPVSA-N

Chemical Structure

2D Structure

CAS: 136033-49-3

CID: 65984

Formula: C24H40N2O3

MW: 404.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	404.6
XLogP3	4.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	14
Exact Mass	404.30389314
Monoisotopic Mass	404.30389314
Topological Polar Surface Area	54.7 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	476
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes