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1,3-Bis(2,6-di(pentan-3-yl)phenyl)-1H-imidazol-3-ium Chloride

1,3-Bis(2,6-di(pentan-3-yl)phenyl)-1H-imidazol-3-ium Chloride - CAS 1157867-61-2

Name: 1,3-Bis(2,6-di(pentan-3-yl)phenyl)-1H-imidazol-3-ium Chloride
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB073014
Product Name:	1,3-Bis(2,6-di(pentan-3-yl)phenyl)-1H-imidazol-3-ium Chloride
CAS:	1157867-61-2
Synonyms:	1,3-Bis(2,6-di(pentan-3-yl)phenyl)-1H-imidazol-3-ium chloride; 1,3-bis[2,6-di(pentan-3-yl)phenyl]imidazol-1-ium

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	1,3-bis[2,6-di(pentan-3-yl)phenyl]imidazol-1-iumchloride
Molecular Weight:	537.26
Molecular Formula:	C35H53N2+·Cl-
Canonical SMILES:	CCC(CC)C1=C(C(=CC=C1)C(CC)CC)N2C=C[N+](=C2)C3=C(C=CC=C3C(CC)CC)C(CC)CC.[Cl-]
InChI:	InChI=1S/C35H53N2.ClH/c1-9-26(10-2)30-19-17-20-31(27(11-3)12-4)34(30)36-23-24-37(25-36)35-32(28(13-5)14-6)21-18-22-33(35)29(15-7)16-8/h17-29H,9-16H2,1-8H31H/q+1/p-1
InChI Key:	ODQOSTRWDUNLQB-UHFFFAOYSA-M

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Related Functional Groups

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	510
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	536.3897274
Formal Charge:	0
Heavy Atom Count:	38
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	536.3897274
Rotatable Bond Count:	14
Topological Polar Surface Area:	8.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0