1-bromohexane;2-(chloromethyl)quinoline;4,5-dichloro-1-hexylimidazole;bis(2-[(4,5-dichloro-3-hexylimidazol-1-ium-1-yl)methyl]quinoline);4,5-dichloro-1H-imidazole;dichloride

C66H81BrCl11N11 — CID 162290358

IUPAC1-bromohexane;2-(chloromethyl)quinoline;4,5-dichloro-1-hexylimidazole;bis(2-[(4,5-dichloro-3-hexylimidazol-1-ium-1-yl)methyl]quinoline);4,5-dichloro-1H-imidazole;dichloride
SMILESCCCCCCBr.CCCCCCn1c[n+](Cc2ccc3ccccc3n2)c(Cl)c1Cl.CCCCCCn1c[n+](Cc2ccc3ccccc3n2)c(Cl)c1Cl.CCCCCCn1cnc(Cl)c1Cl.ClCc1ccc2ccccc2n1.Clc1nc[nH]c1Cl.[Cl-].[Cl-]
InChIInChI=1S/2C19H22Cl2N3.C10H8ClN.C9H14Cl2N2.C6H13Br.C3H2Cl2N2.2ClH/c2*1-2-3-4-7-12-23-14-24(19(21)18(23)20)13-16-11-10-15-8-5-6-9-17(15)22-16;11-7-9-6-5-8-3-1-2-4-10(8)12-9;1-2-3-4-5-6-13-7-12-8(10)9(13)11;1-2-3-4-5-6-7;4-2-3(5)7-1-6-2;;/h2*5-6,8-11,14H,2-4,7,12-13H2,1H3;1-6H,7H2;7H,2-6H2,1H3;2-6H2,1H3;1H,(H,6,7);2*1H/q2*+1;;;;;;/p-2
InChIKeyCSLGWCCCTVXYGL-UHFFFAOYSA-L
MW1498.34 g/mol
LogP15.95
Rot. Bonds24

About 1-bromohexane;2-(chloromethyl)quinoline;4,5-dichloro-1-hexylimidazole;bis(2-[(4,5-dichloro-3-hexylimidazol-1-ium-1-yl)methyl]quinoline);4,5-dichloro-1H-imidazole;dichloride

1-bromohexane;2-(chloromethyl)quinoline;4,5-dichloro-1-hexylimidazole;bis(2-[(4,5-dichloro-3-hexylimidazol-1-ium-1-yl)methyl]quinoline);4,5-dichloro-1H-imidazole;dichloride (PubChem CID 162290358) has the molecular formula C66H81BrCl11N11 and a molecular weight of 1498.34 g/mol. Its IUPAC name is 1-bromohexane;2-(chloromethyl)quinoline;4,5-dichloro-1-hexylimidazole;bis(2-[(4,5-dichloro-3-hexylimidazol-1-ium-1-yl)methyl]quinoline);4,5-dichloro-1H-imidazole;dichloride.

Molecular Properties

Compound Name1-bromohexane;2-(chloromethyl)quinoline;4,5-dichloro-1-hexylimidazole;bis(2-[(4,5-dichloro-3-hexylimidazol-1-ium-1-yl)methyl]quinoline);4,5-dichloro-1H-imidazole;dichloride
PubChem CID162290358
Molecular FormulaC66H81BrCl11N11
Molecular Weight1498.34 g/mol
Exact Mass1491.24
IUPAC Name1-bromohexane;2-(chloromethyl)quinoline;4,5-dichloro-1-hexylimidazole;bis(2-[(4,5-dichloro-3-hexylimidazol-1-ium-1-yl)methyl]quinoline);4,5-dichloro-1H-imidazole;dichloride
SMILESCCCCCCBr.CCCCCCn1c[n+](Cc2ccc3ccccc3n2)c(Cl)c1Cl.CCCCCCn1c[n+](Cc2ccc3ccccc3n2)c(Cl)c1Cl.CCCCCCn1cnc(Cl)c1Cl.ClCc1ccc2ccccc2n1.Clc1nc[nH]c1Cl.[Cl-].[Cl-]
InChIInChI=1S/2C19H22Cl2N3.C10H8ClN.C9H14Cl2N2.C6H13Br.C3H2Cl2N2.2ClH/c2*1-2-3-4-7-12-23-14-24(19(21)18(23)20)13-16-11-10-15-8-5-6-9-17(15)22-16;11-7-9-6-5-8-3-1-2-4-10(8)12-9;1-2-3-4-5-6-13-7-12-8(10)9(13)11;1-2-3-4-5-6-7;4-2-3(5)7-1-6-2;;/h2*5-6,8-11,14H,2-4,7,12-13H2,1H3;1-6H,7H2;7H,2-6H2,1H3;2-6H2,1H3;1H,(H,6,7);2*1H/q2*+1;;;;;;/p-2
InChIKeyCSLGWCCCTVXYGL-UHFFFAOYSA-L
XLogP15.95
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001498.34
LogP ≤ 515.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-bromohexane;2-(chloromethyl)quinoline;4,5-dichloro-1-hexylimidazole;bis(2-[(4,5-dichloro-3-hexylimidazol-1-ium-1-yl)methyl]quinoline);4,5-dichloro-1H-imidazole;dichloride with MolForge

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Related Compounds

1-bromodecane;1-(2-bromoethyl)naphthalene;4,5-dichloro-1-decylimidazole;4,5-dichloro-1-decyl-3-(2-naphthalen-1-ylethyl)imidazol-1-ium;4,5-dichloro-1H-imidazole;4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-nonylimidazol-3-ium;dibromide
CID 162267685
1H-benzo[f]benzimidazole-4,9-dione;2-(2-bromoethyl)naphthalene;1-bromopentane;methane;bis(1-(2-naphthalen-2-ylethyl)-3-pentylbenzo[f]benzimidazol-3-ium-4,9-dione);3-pentylbenzo[f]benzimidazole-4,9-dione;dibromide
CID 162267696
4,5-dichloro-1-hexyl-3-methylimidazol-3-ium iodide
CID 87575463
N-(quinolin-2-ylmethyl)hexan-1-amine
CID 60672947
2-(dodecoxymethyl)quinoline
CID 14754989
4-(4,5-dichloroimidazol-1-yl)butan-1-amine
CID 139944584
2-methyl-1-undecylpyrrole;hydrofluoride
CID 175874866
bis(1-butylbenzimidazole);ethane
CID 142164287
2-[4-(chloromethyl)pyrimidin-2-yl]quinoline
CID 63222282
4,5-dichloro-1-decyl-3-(2-methylnaphthalen-1-yl)imidazol-1-ium
CID 89158108
5-amino-6-chloro-3-dodecylpyrimidin-4-one
CID 114582630
1-[6-[bis(quinolin-2-ylmethyl)amino]hexyl]pyrrole-2,5-dione
CID 86049503

Frequently Asked Questions

What is the IUPAC name of 1-bromohexane;2-(chloromethyl)quinoline;4,5-dichloro-1-hexylimidazole;bis(2-[(4,5-dichloro-3-hexylimidazol-1-ium-1-yl)methyl]quinoline);4,5-dichloro-1H-imidazole;dichloride?
The IUPAC name of 1-bromohexane;2-(chloromethyl)quinoline;4,5-dichloro-1-hexylimidazole;bis(2-[(4,5-dichloro-3-hexylimidazol-1-ium-1-yl)methyl]quinoline);4,5-dichloro-1H-imidazole;dichloride (CID 162290358) is 1-bromohexane;2-(chloromethyl)quinoline;4,5-dichloro-1-hexylimidazole;bis(2-[(4,5-dichloro-3-hexylimidazol-1-ium-1-yl)methyl]quinoline);4,5-dichloro-1H-imidazole;dichloride.
What is the SMILES notation for 1-bromohexane;2-(chloromethyl)quinoline;4,5-dichloro-1-hexylimidazole;bis(2-[(4,5-dichloro-3-hexylimidazol-1-ium-1-yl)methyl]quinoline);4,5-dichloro-1H-imidazole;dichloride?
The canonical SMILES for 1-bromohexane;2-(chloromethyl)quinoline;4,5-dichloro-1-hexylimidazole;bis(2-[(4,5-dichloro-3-hexylimidazol-1-ium-1-yl)methyl]quinoline);4,5-dichloro-1H-imidazole;dichloride is CCCCCCBr.CCCCCCn1c[n+](Cc2ccc3ccccc3n2)c(Cl)c1Cl.CCCCCCn1c[n+](Cc2ccc3ccccc3n2)c(Cl)c1Cl.CCCCCCn1cnc(Cl)c1Cl.ClCc1ccc2ccccc2n1.Clc1nc[nH]c1Cl.[Cl-].[Cl-].
What is the InChIKey of 1-bromohexane;2-(chloromethyl)quinoline;4,5-dichloro-1-hexylimidazole;bis(2-[(4,5-dichloro-3-hexylimidazol-1-ium-1-yl)methyl]quinoline);4,5-dichloro-1H-imidazole;dichloride?
The InChIKey is CSLGWCCCTVXYGL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H22Cl2N3.C10H8ClN.C9H14Cl2N2.C6H13Br.C3H2Cl2N2.2ClH/c2*1-2-3-4-7-12-23-14-24(19(21)18(23)20)13-16-11-10-15-8-5-6-9-17(15)22-16;11-7-9-6-5-8-3-1-2-4-10(8)12-9;1-2-3-4-5-6-13-7-12-8(10)9(13)11;1-2-3-4-5-6-7;4-2-3(5)7-1-6-2;;/h2*5-6,8-11,14H,2-4,7,12-13H2,1H3;1-6H,7H2;7H,2-6H2,1H3;2-6H2,1H3;1H,(H,6,7);2*1H/q2*+1;;;;;;/p-2.
What are the key properties of 1-bromohexane;2-(chloromethyl)quinoline;4,5-dichloro-1-hexylimidazole;bis(2-[(4,5-dichloro-3-hexylimidazol-1-ium-1-yl)methyl]quinoline);4,5-dichloro-1H-imidazole;dichloride?
1-bromohexane;2-(chloromethyl)quinoline;4,5-dichloro-1-hexylimidazole;bis(2-[(4,5-dichloro-3-hexylimidazol-1-ium-1-yl)methyl]quinoline);4,5-dichloro-1H-imidazole;dichloride has a molecular weight of 1498.34 g/mol, XLogP of 15.95, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromohexane;2-(chloromethyl)quinoline;4,5-dichloro-1-hexylimidazole;bis(2-[(4,5-dichloro-3-hexylimidazol-1-ium-1-yl)methyl]quinoline);4,5-dichloro-1H-imidazole;dichloride is sourced from PubChem (CID 162290358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).