1,3-Bis(2,6-di(pentan-3-yl)phenyl)-1H-imidazol-3-ium Chloride - CAS 1157867-61-2
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 |
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 |
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: | 8.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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