LS-50635 - PubChem Public Chemical Database


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LS-50635 - Compound Summary (CID 58068)

Table of Contents

Compound Information

Substance Information

PubChem Compound Data

Properties Computed from Structure:

Molecular Weight	312.8349 [g/mol]
Molecular Formula	C₁₆H₂₅ClN₂O₂
H-Bond Donor	2
H-Bond Acceptor	3
Rotatable Bond Count	6
Tautomer Count	2
Exact Mass	312.160456
MonoIsotopic Mass	312.160456
Topological Polar Surface Area	42.8
Heavy Atom Count	21
Formal Charge	0
Complexity	303
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

PubChem Compound Data

Descriptors Computed from Structure:

IUPAC Name: (2,5-dimethylphenyl)methyl N-(2-pyrrolidin-1-ium-1-ylethyl)carbamate
chloride
Canonical SMILES: CC1=CC(=C(C=C1)C)COC(=O)NCC[NH+]2CCCC2.[Cl-]
InChI: InChI=1S/C16H24N2O2.ClH/c1-13-5-6-14(2)15(11-13)12-20-16(19)17-7-10-18-
8-3-4-9-18;/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,17,19);1H

InChIKey: LPGWDMVGSBPQAP-UHFFFAOYSA-N

PubChem Compound Data

Compound Information:

CID 58068

Create Date: 2005-08-08

Parent CID 58069

Unique Components: 2 Links

Similar Compounds: 19 Links

PubChem Substance Data

Substance Information:

Substances: 4 Links

Category: [for same structure substances]

Biological Properties: 2 Links
DiscoveryGate ( 1 )

SID 8185587 - External ID: 58068

LeadScope ( 1 )

SID 49900565 - External ID: LS-50635

Substance Vendors: 1 Link
ChemSpider ( 1 )

SID 43115684 - External ID: 52332

Toxicology: 1 Link
ChemIDplus ( 1 )

SID 194984 - External ID: 100836746


	2D		3D

Compound ID	58068
Molecular Weight	312.8349 [g/mol]
Molecular Formula	C₁₆H₂₅ClN₂O₂
H-Bond Donor	2
H-Bond Acceptor	3

Links

NLM Toxicology Link

Chemical Structure Search


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