CID 162271857

C24H38BCl2K2N5O+ — CID 162271857

IUPAC—
SMILESC.CCCC[n+]1cccc(C)c1.CCCC[n+]1cccc(C)c1.N#CC#N.O.[B-]C#N.[Cl-].[Cl-].[K+].[K+]
InChIInChI=1S/2C10H16N.C2N2.CBN.CH4.2ClH.2K.H2O/c2*1-3-4-7-11-8-5-6-10(2)9-11;3-1-2-4;2-1-3;;;;;;/h2*5-6,8-9H,3-4,7H2,1-2H3;;;1H4;2*1H;;;1H2/q2*+1;;-1;;;;2*+1;/p-2
InChIKeyHWCYUBJXLOXHDF-UHFFFAOYSA-L
MW572.52 g/mol
LogP-8.34
Rot. Bonds6

About CID 162271857

CID 162271857 (PubChem CID 162271857) has the molecular formula C24H38BCl2K2N5O+ and a molecular weight of 572.52 g/mol.

Molecular Properties

Compound NameCID 162271857
PubChem CID162271857
Molecular FormulaC24H38BCl2K2N5O+
Molecular Weight572.52 g/mol
Exact Mass571.18
IUPAC Name—
SMILESC.CCCC[n+]1cccc(C)c1.CCCC[n+]1cccc(C)c1.N#CC#N.O.[B-]C#N.[Cl-].[Cl-].[K+].[K+]
InChIInChI=1S/2C10H16N.C2N2.CBN.CH4.2ClH.2K.H2O/c2*1-3-4-7-11-8-5-6-10(2)9-11;3-1-2-4;2-1-3;;;;;;/h2*5-6,8-9H,3-4,7H2,1-2H3;;;1H4;2*1H;;;1H2/q2*+1;;-1;;;;2*+1;/p-2
InChIKeyHWCYUBJXLOXHDF-UHFFFAOYSA-L
XLogP-8.34
TPSA110.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.52
LogP ≤ 5-8.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 86295599
CID 86295599
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CID 25241724
3-methyl-1-nonadecylpyridin-1-ium
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1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
CID 172850562
butanoate;1-butyl-3-methylpyridin-1-ium
CID 122507043
bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane
CID 141205317
3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide
CID 46890477
1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium
CID 132574961
(1-tetradecylpyridin-1-ium-3-yl)methanol
CID 11760839
1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium
CID 24781977
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium
CID 141236058

Frequently Asked Questions

What is the IUPAC name of CID 162271857?
The IUPAC name of CID 162271857 (CID 162271857) is not available.
What is the SMILES notation for CID 162271857?
The canonical SMILES for CID 162271857 is C.CCCC[n+]1cccc(C)c1.CCCC[n+]1cccc(C)c1.N#CC#N.O.[B-]C#N.[Cl-].[Cl-].[K+].[K+].
What is the InChIKey of CID 162271857?
The InChIKey is HWCYUBJXLOXHDF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H16N.C2N2.CBN.CH4.2ClH.2K.H2O/c2*1-3-4-7-11-8-5-6-10(2)9-11;3-1-2-4;2-1-3;;;;;;/h2*5-6,8-9H,3-4,7H2,1-2H3;;;1H4;2*1H;;;1H2/q2*+1;;-1;;;;2*+1;/p-2.
What are the key properties of CID 162271857?
CID 162271857 has a molecular weight of 572.52 g/mol, XLogP of -8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162271857 is sourced from PubChem (CID 162271857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).