[2-(2-chlorophenyl)-1-iodoethyl]-diheptyl-prop-2-ynylazanium chloride

C25H40Cl2IN — CID 172842297

IUPAC[2-(2-chlorophenyl)-1-iodoethyl]-diheptyl-prop-2-ynylazanium chloride
SMILESC#CC[N+](CCCCCCC)(CCCCCCC)C(I)Cc1ccccc1Cl.[Cl-]
InChIInChI=1S/C25H40ClIN.ClH/c1-4-7-9-11-15-20-28(19-6-3,21-16-12-10-8-5-2)25(27)22-23-17-13-14-18-24(23)26;/h3,13-14,17-18,25H,4-5,7-12,15-16,19-22H2,1-2H3;1H/q+1;/p-1
InChIKeyWYKXHCLLAQBEFI-UHFFFAOYSA-M
MW552.41 g/mol
LogP5.04
Rot. Bonds16

About [2-(2-chlorophenyl)-1-iodoethyl]-diheptyl-prop-2-ynylazanium chloride

[2-(2-chlorophenyl)-1-iodoethyl]-diheptyl-prop-2-ynylazanium chloride (PubChem CID 172842297) has the molecular formula C25H40Cl2IN and a molecular weight of 552.41 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-1-iodoethyl]-diheptyl-prop-2-ynylazanium chloride.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-1-iodoethyl]-diheptyl-prop-2-ynylazanium chloride
PubChem CID172842297
Molecular FormulaC25H40Cl2IN
Molecular Weight552.41 g/mol
Exact Mass551.16
IUPAC Name[2-(2-chlorophenyl)-1-iodoethyl]-diheptyl-prop-2-ynylazanium chloride
SMILESC#CC[N+](CCCCCCC)(CCCCCCC)C(I)Cc1ccccc1Cl.[Cl-]
InChIInChI=1S/C25H40ClIN.ClH/c1-4-7-9-11-15-20-28(19-6-3,21-16-12-10-8-5-2)25(27)22-23-17-13-14-18-24(23)26;/h3,13-14,17-18,25H,4-5,7-12,15-16,19-22H2,1-2H3;1H/q+1;/p-1
InChIKeyWYKXHCLLAQBEFI-UHFFFAOYSA-M
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.41
LogP ≤ 55.04
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 [2-(2-chlorophenyl)-1-iodoethyl]-diheptyl-prop-2-ynylazanium chloride?
The IUPAC name of [2-(2-chlorophenyl)-1-iodoethyl]-diheptyl-prop-2-ynylazanium chloride (CID 172842297) is [2-(2-chlorophenyl)-1-iodoethyl]-diheptyl-prop-2-ynylazanium chloride.
What is the SMILES notation for [2-(2-chlorophenyl)-1-iodoethyl]-diheptyl-prop-2-ynylazanium chloride?
The canonical SMILES for [2-(2-chlorophenyl)-1-iodoethyl]-diheptyl-prop-2-ynylazanium chloride is C#CC[N+](CCCCCCC)(CCCCCCC)C(I)Cc1ccccc1Cl.[Cl-].
What is the InChIKey of [2-(2-chlorophenyl)-1-iodoethyl]-diheptyl-prop-2-ynylazanium chloride?
The InChIKey is WYKXHCLLAQBEFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H40ClIN.ClH/c1-4-7-9-11-15-20-28(19-6-3,21-16-12-10-8-5-2)25(27)22-23-17-13-14-18-24(23)26;/h3,13-14,17-18,25H,4-5,7-12,15-16,19-22H2,1-2H3;1H/q+1;/p-1.
What are the key properties of [2-(2-chlorophenyl)-1-iodoethyl]-diheptyl-prop-2-ynylazanium chloride?
[2-(2-chlorophenyl)-1-iodoethyl]-diheptyl-prop-2-ynylazanium chloride has a molecular weight of 552.41 g/mol, XLogP of 5.04, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-1-iodoethyl]-diheptyl-prop-2-ynylazanium chloride is sourced from PubChem (CID 172842297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).