1-iodobutyl-dipropyl-prop-2-ynylazanium chloride

C13H25ClIN — CID 172781710

IUPAC1-iodobutyl-dipropyl-prop-2-ynylazanium chloride
SMILESC#CC[N+](CCC)(CCC)C(I)CCC.[Cl-]
InChIInChI=1S/C13H25IN.ClH/c1-5-9-13(14)15(10-6-2,11-7-3)12-8-4;/h2,13H,5,7-12H2,1,3-4H3;1H/q+1;/p-1
InChIKeyOIRRYZIZCONATD-UHFFFAOYSA-M
MW357.71 g/mol
LogP0.82
Rot. Bonds8

About 1-iodobutyl-dipropyl-prop-2-ynylazanium chloride

1-iodobutyl-dipropyl-prop-2-ynylazanium chloride (PubChem CID 172781710) has the molecular formula C13H25ClIN and a molecular weight of 357.71 g/mol. Its IUPAC name is 1-iodobutyl-dipropyl-prop-2-ynylazanium chloride.

Molecular Properties

Compound Name1-iodobutyl-dipropyl-prop-2-ynylazanium chloride
PubChem CID172781710
Molecular FormulaC13H25ClIN
Molecular Weight357.71 g/mol
Exact Mass357.07
IUPAC Name1-iodobutyl-dipropyl-prop-2-ynylazanium chloride
SMILESC#CC[N+](CCC)(CCC)C(I)CCC.[Cl-]
InChIInChI=1S/C13H25IN.ClH/c1-5-9-13(14)15(10-6-2,11-7-3)12-8-4;/h2,13H,5,7-12H2,1,3-4H3;1H/q+1;/p-1
InChIKeyOIRRYZIZCONATD-UHFFFAOYSA-M
XLogP0.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.71
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodobutyl-dipropyl-prop-2-ynylazanium chloride?
The IUPAC name of 1-iodobutyl-dipropyl-prop-2-ynylazanium chloride (CID 172781710) is 1-iodobutyl-dipropyl-prop-2-ynylazanium chloride.
What is the SMILES notation for 1-iodobutyl-dipropyl-prop-2-ynylazanium chloride?
The canonical SMILES for 1-iodobutyl-dipropyl-prop-2-ynylazanium chloride is C#CC[N+](CCC)(CCC)C(I)CCC.[Cl-].
What is the InChIKey of 1-iodobutyl-dipropyl-prop-2-ynylazanium chloride?
The InChIKey is OIRRYZIZCONATD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H25IN.ClH/c1-5-9-13(14)15(10-6-2,11-7-3)12-8-4;/h2,13H,5,7-12H2,1,3-4H3;1H/q+1;/p-1.
What are the key properties of 1-iodobutyl-dipropyl-prop-2-ynylazanium chloride?
1-iodobutyl-dipropyl-prop-2-ynylazanium chloride has a molecular weight of 357.71 g/mol, XLogP of 0.82, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodobutyl-dipropyl-prop-2-ynylazanium chloride is sourced from PubChem (CID 172781710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).