1-[(9-bromo-3a-ethyl-1,2,3,4,5,6-hexahydrophenalen-2-yl)methyl]imidazole;hydrochloride

C19H24BrClN2 — CID 19832158

IUPAC1-[(9-bromo-3a-ethyl-1,2,3,4,5,6-hexahydrophenalen-2-yl)methyl]imidazole;hydrochloride
SMILESCCC12CCCc3ccc(Br)c(c31)CC(Cn1ccnc1)C2.Cl
InChIInChI=1S/C19H23BrN2.ClH/c1-2-19-7-3-4-15-5-6-17(20)16(18(15)19)10-14(11-19)12-22-9-8-21-13-22;/h5-6,8-9,13-14H,2-4,7,10-12H2,1H3;1H
InChIKeyHSCQRGWHPMXQEE-UHFFFAOYSA-N
MW395.77 g/mol
LogP5.31
Rot. Bonds3

About 1-[(9-bromo-3a-ethyl-1,2,3,4,5,6-hexahydrophenalen-2-yl)methyl]imidazole;hydrochloride

1-[(9-bromo-3a-ethyl-1,2,3,4,5,6-hexahydrophenalen-2-yl)methyl]imidazole;hydrochloride (PubChem CID 19832158) has the molecular formula C19H24BrClN2 and a molecular weight of 395.77 g/mol. Its IUPAC name is 1-[(9-bromo-3a-ethyl-1,2,3,4,5,6-hexahydrophenalen-2-yl)methyl]imidazole;hydrochloride.

Molecular Properties

Compound Name1-[(9-bromo-3a-ethyl-1,2,3,4,5,6-hexahydrophenalen-2-yl)methyl]imidazole;hydrochloride
PubChem CID19832158
Molecular FormulaC19H24BrClN2
Molecular Weight395.77 g/mol
Exact Mass394.08
IUPAC Name1-[(9-bromo-3a-ethyl-1,2,3,4,5,6-hexahydrophenalen-2-yl)methyl]imidazole;hydrochloride
SMILESCCC12CCCc3ccc(Br)c(c31)CC(Cn1ccnc1)C2.Cl
InChIInChI=1S/C19H23BrN2.ClH/c1-2-19-7-3-4-15-5-6-17(20)16(18(15)19)10-14(11-19)12-22-9-8-21-13-22;/h5-6,8-9,13-14H,2-4,7,10-12H2,1H3;1H
InChIKeyHSCQRGWHPMXQEE-UHFFFAOYSA-N
XLogP5.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.77
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(9-bromo-3a-ethyl-1,2,3,4,5,6-hexahydrophenalen-2-yl)methyl]imidazole;hydrochloride with MolForge

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Related Compounds

1-[(4-Bromophenyl)methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide
CID 46185909
Brolaconazole
CID 189880
1H-Imidazole, 1-[2-(4-bromophenyl)hexyl]-
CID 3006845
1H-Imidazole, 1-(2-(2-bromophenyl)heptyl)-
CID 3003240
1-[2-(2-Bromophenyl)hexyl]imidazole
CID 3006827
1-[2-(2-Bromophenyl)octyl]imidazole
CID 3006828
1-[2-(2-Bromophenyl)nonyl]imidazole
CID 3006829
1-[2-(2-Bromophenyl)decyl]imidazole
CID 3006830
1-[2-(4-Bromophenyl)heptyl]imidazole
CID 3006846
1-[2-(4-Bromophenyl)octyl]imidazole
CID 3006847
1-[2-(4-Bromophenyl)nonyl]imidazole
CID 3006848
1-[2-(4-Bromophenyl)decyl]imidazole
CID 3006849

Frequently Asked Questions

What is the IUPAC name of 1-[(9-bromo-3a-ethyl-1,2,3,4,5,6-hexahydrophenalen-2-yl)methyl]imidazole;hydrochloride?
The IUPAC name of 1-[(9-bromo-3a-ethyl-1,2,3,4,5,6-hexahydrophenalen-2-yl)methyl]imidazole;hydrochloride (CID 19832158) is 1-[(9-bromo-3a-ethyl-1,2,3,4,5,6-hexahydrophenalen-2-yl)methyl]imidazole;hydrochloride.
What is the SMILES notation for 1-[(9-bromo-3a-ethyl-1,2,3,4,5,6-hexahydrophenalen-2-yl)methyl]imidazole;hydrochloride?
The canonical SMILES for 1-[(9-bromo-3a-ethyl-1,2,3,4,5,6-hexahydrophenalen-2-yl)methyl]imidazole;hydrochloride is CCC12CCCc3ccc(Br)c(c31)CC(Cn1ccnc1)C2.Cl.
What is the InChIKey of 1-[(9-bromo-3a-ethyl-1,2,3,4,5,6-hexahydrophenalen-2-yl)methyl]imidazole;hydrochloride?
The InChIKey is HSCQRGWHPMXQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2.ClH/c1-2-19-7-3-4-15-5-6-17(20)16(18(15)19)10-14(11-19)12-22-9-8-21-13-22;/h5-6,8-9,13-14H,2-4,7,10-12H2,1H3;1H.
What are the key properties of 1-[(9-bromo-3a-ethyl-1,2,3,4,5,6-hexahydrophenalen-2-yl)methyl]imidazole;hydrochloride?
1-[(9-bromo-3a-ethyl-1,2,3,4,5,6-hexahydrophenalen-2-yl)methyl]imidazole;hydrochloride has a molecular weight of 395.77 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9-bromo-3a-ethyl-1,2,3,4,5,6-hexahydrophenalen-2-yl)methyl]imidazole;hydrochloride is sourced from PubChem (CID 19832158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).