1-iodododecyl-di(nonyl)-prop-2-ynylazanium chloride

C33H65ClIN — CID 172825726

IUPAC1-iodododecyl-di(nonyl)-prop-2-ynylazanium chloride
SMILESC#CC[N+](CCCCCCCCC)(CCCCCCCCC)C(I)CCCCCCCCCCC.[Cl-]
InChIInChI=1S/C33H65IN.ClH/c1-5-9-12-15-18-19-20-23-26-29-33(34)35(30-8-4,31-27-24-21-16-13-10-6-2)32-28-25-22-17-14-11-7-3;/h4,33H,5-7,9-32H2,1-3H3;1H/q+1;/p-1
InChIKeyUVIFXTBTZKZANG-UHFFFAOYSA-M
MW638.25 g/mol
LogP8.62
Rot. Bonds28

About 1-iodododecyl-di(nonyl)-prop-2-ynylazanium chloride

1-iodododecyl-di(nonyl)-prop-2-ynylazanium chloride (PubChem CID 172825726) has the molecular formula C33H65ClIN and a molecular weight of 638.25 g/mol. Its IUPAC name is 1-iodododecyl-di(nonyl)-prop-2-ynylazanium chloride.

Molecular Properties

Compound Name1-iodododecyl-di(nonyl)-prop-2-ynylazanium chloride
PubChem CID172825726
Molecular FormulaC33H65ClIN
Molecular Weight638.25 g/mol
Exact Mass637.39
IUPAC Name1-iodododecyl-di(nonyl)-prop-2-ynylazanium chloride
SMILESC#CC[N+](CCCCCCCCC)(CCCCCCCCC)C(I)CCCCCCCCCCC.[Cl-]
InChIInChI=1S/C33H65IN.ClH/c1-5-9-12-15-18-19-20-23-26-29-33(34)35(30-8-4,31-27-24-21-16-13-10-6-2)32-28-25-22-17-14-11-7-3;/h4,33H,5-7,9-32H2,1-3H3;1H/q+1;/p-1
InChIKeyUVIFXTBTZKZANG-UHFFFAOYSA-M
XLogP8.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.25
LogP ≤ 58.62
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodododecyl-di(nonyl)-prop-2-ynylazanium chloride?
The IUPAC name of 1-iodododecyl-di(nonyl)-prop-2-ynylazanium chloride (CID 172825726) is 1-iodododecyl-di(nonyl)-prop-2-ynylazanium chloride.
What is the SMILES notation for 1-iodododecyl-di(nonyl)-prop-2-ynylazanium chloride?
The canonical SMILES for 1-iodododecyl-di(nonyl)-prop-2-ynylazanium chloride is C#CC[N+](CCCCCCCCC)(CCCCCCCCC)C(I)CCCCCCCCCCC.[Cl-].
What is the InChIKey of 1-iodododecyl-di(nonyl)-prop-2-ynylazanium chloride?
The InChIKey is UVIFXTBTZKZANG-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H65IN.ClH/c1-5-9-12-15-18-19-20-23-26-29-33(34)35(30-8-4,31-27-24-21-16-13-10-6-2)32-28-25-22-17-14-11-7-3;/h4,33H,5-7,9-32H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-iodododecyl-di(nonyl)-prop-2-ynylazanium chloride?
1-iodododecyl-di(nonyl)-prop-2-ynylazanium chloride has a molecular weight of 638.25 g/mol, XLogP of 8.62, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodododecyl-di(nonyl)-prop-2-ynylazanium chloride is sourced from PubChem (CID 172825726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).