CAS
98778-07-5 Purity
96%
98778-07-5 Purity
96%
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3-[(2-Chlorophenyl)methyl]-3,8,8-trimethyl-3-azoniabicyclo[3.2.1]octaneiodide
CAS
98780-67-7
Catalog Number
ACM98780677
Category
Other Products
Molecular Weight
405.745 g/mol
Molecular Formula
C17H25ClIN
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Specification
Synonyms
CID57441, LS-23503, 3-(o-Chlorobenzyl)-3,5,8,8-tetramethyl-3-azoniabicyclo(3.2.1)octane iodide, 3-AZONIABICYCLO(3.2.1)OCTANE, 3-(o-CHLOROBENZYL)-3,3,8,8-TETRAMETHYL-, IODIDE, 98780-67-7
IUPAC Name
3-[(2-chlorophenyl)methyl]-3,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane iodide
Canonical SMILES
CC1(C2CCC1C[N+](C2)(C)CC3=CC=CC=C3Cl)C.[I-]
InChI Key
GVNSHRPQUIPREW-UHFFFAOYSA-M
Exact Mass
405.07200
H-Bond Acceptor
1
H-Bond Donor
0
What is the molecular formula of the compound?
The molecular formula of the compound is C18H27ClIN.
What is the molecular weight of the compound?
The molecular weight of the compound is 419.8 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is (1S,5R)-3-[(2-chlorophenyl)methyl]-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane;iodide.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C18H27ClN.HI/c1-17(2)15-9-10-18(17,3)13-20(4,12-15)11-14-7-5-6-8-16(14)19;/h5-8,15H,9-13H2,1-4H3;1H/q+1;/p-1/t15-,18+,20?;/m0./s1.
What is the canonical SMILES of the compound?
The canonical SMILES of the compound is CC1(C2CCC1(C[N+](C2)(C)CC3=CC=CC=C3Cl)C)C.[I-].
How many hydrogen bond donor count does the compound have?
The compound has 0 hydrogen bond donor counts.
How many hydrogen bond acceptor count does the compound have?
The compound has 1 hydrogen bond acceptor count.
How many rotatable bond count does the compound have?
The compound has 2 rotatable bond counts.
What is the topological polar surface area of the compound?
The topological polar surface area of the compound is 0-2.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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