chloroform;N-[[6-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]-N-ethylethanamine;bromide

C27H38BrCl3N4 — CID 139182018

IUPACchloroform;N-[[6-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]-N-ethylethanamine;bromide
SMILESCCN(CC)Cc1cccc(C[n+]2ccn(-c3c(C(C)C)cccc3C(C)C)c2)n1.ClC(Cl)Cl.[Br-]
InChIInChI=1S/C26H37N4.CHCl3.BrH/c1-7-28(8-2)17-22-11-9-12-23(27-22)18-29-15-16-30(19-29)26-24(20(3)4)13-10-14-25(26)21(5)6;2-1(3)4;/h9-16,19-21H,7-8,17-18H2,1-6H3;1H;1H/q+1;;/p-1
InChIKeyHUWDXDSJMPUATO-UHFFFAOYSA-M
MW604.89 g/mol
LogP4.29
Rot. Bonds9

About chloroform;N-[[6-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]-N-ethylethanamine;bromide

chloroform;N-[[6-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]-N-ethylethanamine;bromide (PubChem CID 139182018) has the molecular formula C27H38BrCl3N4 and a molecular weight of 604.89 g/mol. Its IUPAC name is chloroform;N-[[6-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]-N-ethylethanamine;bromide.

Molecular Properties

Compound Namechloroform;N-[[6-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]-N-ethylethanamine;bromide
PubChem CID139182018
Molecular FormulaC27H38BrCl3N4
Molecular Weight604.89 g/mol
Exact Mass602.13
IUPAC Namechloroform;N-[[6-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]-N-ethylethanamine;bromide
SMILESCCN(CC)Cc1cccc(C[n+]2ccn(-c3c(C(C)C)cccc3C(C)C)c2)n1.ClC(Cl)Cl.[Br-]
InChIInChI=1S/C26H37N4.CHCl3.BrH/c1-7-28(8-2)17-22-11-9-12-23(27-22)18-29-15-16-30(19-29)26-24(20(3)4)13-10-14-25(26)21(5)6;2-1(3)4;/h9-16,19-21H,7-8,17-18H2,1-6H3;1H;1H/q+1;;/p-1
InChIKeyHUWDXDSJMPUATO-UHFFFAOYSA-M
XLogP4.29
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.89
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanesulfonate
CID 102161056
N-ethyl-N-[(6-propan-2-yl-2-pyridinyl)methyl]ethanamine
CID 138538363
bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);chlorocopper;dichlorocopper(1-);chloride
CID 159813337
chloro(hydrido)ruthenium(2+);ditert-butyl-[[6-(diethylaminomethyl)-2-pyridinyl]methyl]phosphanium;methane;methanone
CID 162272580
1-[2,6-di(propan-2-yl)phenyl]-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)imidazol-3-ium
CID 122382514
3-[3-[[6-[[3-(3-hydroxypropyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]propan-1-ol
CID 11420981
[6-[[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]imidazol-3-ium-1-yl]methyl]-2-pyridinyl]methanol
CID 101382629
1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium
CID 89438571
(2S)-1-[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]propan-2-ol
CID 103935273
2,6-bis[(3-butylimidazol-1-ium-1-yl)methyl]pyridine;methane;oxolane;dichloride
CID 158058664
3,6-bis[3-(pyridin-2-ylmethyl)imidazol-3-ium-1-yl]pyridazine
CID 102320908
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;chloro-tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139182680

Frequently Asked Questions

What is the IUPAC name of chloroform;N-[[6-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]-N-ethylethanamine;bromide?
The IUPAC name of chloroform;N-[[6-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]-N-ethylethanamine;bromide (CID 139182018) is chloroform;N-[[6-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]-N-ethylethanamine;bromide.
What is the SMILES notation for chloroform;N-[[6-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]-N-ethylethanamine;bromide?
The canonical SMILES for chloroform;N-[[6-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]-N-ethylethanamine;bromide is CCN(CC)Cc1cccc(C[n+]2ccn(-c3c(C(C)C)cccc3C(C)C)c2)n1.ClC(Cl)Cl.[Br-].
What is the InChIKey of chloroform;N-[[6-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]-N-ethylethanamine;bromide?
The InChIKey is HUWDXDSJMPUATO-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H37N4.CHCl3.BrH/c1-7-28(8-2)17-22-11-9-12-23(27-22)18-29-15-16-30(19-29)26-24(20(3)4)13-10-14-25(26)21(5)6;2-1(3)4;/h9-16,19-21H,7-8,17-18H2,1-6H3;1H;1H/q+1;;/p-1.
What are the key properties of chloroform;N-[[6-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]-N-ethylethanamine;bromide?
chloroform;N-[[6-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]-N-ethylethanamine;bromide has a molecular weight of 604.89 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;N-[[6-[[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]-N-ethylethanamine;bromide is sourced from PubChem (CID 139182018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).