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100857-68-9 | Ethanaminium, 2-[[[2,3-dihydro-5-(1-naphthalenylmethyl)-1H-pyrrol-1-yl]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-, inner salt
CAS No: 100857-68-9 Catalog No: AG00031H MDL No:
Product Description
Catalog Number:
AG00031H
Chemical Name:
Ethanaminium, 2-[[[2,3-dihydro-5-(1-naphthalenylmethyl)-1H-pyrrol-1-yl]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-, inner salt
CAS Number:
100857-68-9
Molecular Formula:
C20H28N2O3P+
Molecular Weight:
375.4217
IUPAC Name:
2-[hydroxy-[5-(naphthalen-1-ylmethyl)-2,3-dihydropyrrol-1-yl]phosphoryl]oxyethyl-trimethylazanium
InChI:
InChI=1S/C20H27N2O3P/c1-22(2,3)14-15-25-26(23,24)21-13-7-11-19(21)16-18-10-6-9-17-8-4-5-12-20(17)18/h4-6,8-12H,7,13-16H2,1-3H3/p+1
InChI Key:
KFSNTMMFEDPGOK-UHFFFAOYSA-O
SMILES:
C[N+](CCOP(=O)(N1CCC=C1Cc1cccc2c1cccc2)O)(C)C
Properties
Complexity:
558
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
375.184g/mol
Formal Charge:
1
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
375.429g/mol
Monoisotopic Mass:
375.184g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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