Pentoxyverine

CAT: 0127-BUP21296-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP21296-02Size:25 mg

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CAS Number

77-23-6

Synonyms

Carbetapentane

MDL Number

MFCD00209899

Purity

=95%

Smiles

O=C(OCCOCCN(CC)CC)C1(C=2C=CC=CC2)CCCC1

Chemical Information

Carbetapentane

1-phenyl-1-cyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester is a member of benzenes.

CAS Number	77-23-6
PubChem CID	2562
IUPAC Name	2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate
Molecular Formula	C20H31NO3
Molecular Weight	333.5
XLogP	3.8
Topological Polar Surface Area	38.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	11
Heavy Atom Count	24
Formal Charge	0
Complexity	356

SMILES

CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2

InChI

InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3

InChIKey

CFJMRBQWBDQYMK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 77-23-6

CID: 2562

Formula: C20H31NO3

MW: 333.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	333.5
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	11
Exact Mass	333.23039385
Monoisotopic Mass	333.23039385
Topological Polar Surface Area	38.8 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	356
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	1
Compound Is Canonicalized	Yes