[1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium

C60H124Cl2N2+2 — CID 87306483

IUPAC[1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C(Cl)CCCCCCCCCCC(Cl)[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C60H124Cl2N2/c1-7-13-19-25-37-45-53-63(54-46-38-26-20-14-8-2,55-47-39-27-21-15-9-3)59(61)51-43-35-33-31-32-34-36-44-52-60(62)64(56-48-40-28-22-16-10-4,57-49-41-29-23-17-11-5)58-50-42-30-24-18-12-6/h59-60H,7-58H2,1-6H3/q+2
InChIKeyJALGNSKUFBPNQS-UHFFFAOYSA-N
MW944.57 g/mol
LogP21.81
Rot. Bonds55

About [1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium

[1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium (PubChem CID 87306483) has the molecular formula C60H124Cl2N2+2 and a molecular weight of 944.57 g/mol. Its IUPAC name is [1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium.

Molecular Properties

Compound Name[1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium
PubChem CID87306483
Molecular FormulaC60H124Cl2N2+2
Molecular Weight944.57 g/mol
Exact Mass942.91
IUPAC Name[1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C(Cl)CCCCCCCCCCC(Cl)[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C60H124Cl2N2/c1-7-13-19-25-37-45-53-63(54-46-38-26-20-14-8-2,55-47-39-27-21-15-9-3)59(61)51-43-35-33-31-32-34-36-44-52-60(62)64(56-48-40-28-22-16-10-4,57-49-41-29-23-17-11-5)58-50-42-30-24-18-12-6/h59-60H,7-58H2,1-6H3/q+2
InChIKeyJALGNSKUFBPNQS-UHFFFAOYSA-N
XLogP21.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds55
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.57
LogP ≤ 521.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tributyl-[1,16-dichloro-16-(tributylazaniumyl)hexadecyl]azanium
CID 87746086
tris-decyl(dodecan-3-yl)azanium
CID 157450387
dibutyl-octadecyl-tetradecan-5-ylazanium
CID 87948519
1-chlorodocosan-1-amine
CID 174773966
1,1-dichloroheptane
CID 13184
17-chlorotritriacontane
CID 87852962
3-chlorohenicosane
CID 87067964
4-chloropentadecane
CID 63459834
azane;2-chloropentadecane
CID 88746937
4-chlorotridecane
CID 63460920
3-chlorohexadecane
CID 63459281
1-chlorohexadecan-1-ol
CID 87967130

Frequently Asked Questions

What is the IUPAC name of [1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium?
The IUPAC name of [1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium (CID 87306483) is [1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium.
What is the SMILES notation for [1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium?
The canonical SMILES for [1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium is CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C(Cl)CCCCCCCCCCC(Cl)[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of [1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium?
The InChIKey is JALGNSKUFBPNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H124Cl2N2/c1-7-13-19-25-37-45-53-63(54-46-38-26-20-14-8-2,55-47-39-27-21-15-9-3)59(61)51-43-35-33-31-32-34-36-44-52-60(62)64(56-48-40-28-22-16-10-4,57-49-41-29-23-17-11-5)58-50-42-30-24-18-12-6/h59-60H,7-58H2,1-6H3/q+2.
What are the key properties of [1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium?
[1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium has a molecular weight of 944.57 g/mol, XLogP of 21.81, 55 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium is sourced from PubChem (CID 87306483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).