N-(3-iodoprop-2-ynyl)hexadecan-1-amine;4-methylbenzenesulfonic acid

C26H44INO3S — CID 174378008

IUPACN-(3-iodoprop-2-ynyl)hexadecan-1-amine;4-methylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCNCC#CI.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H36IN.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20;1-6-2-4-7(5-3-6)11(8,9)10/h21H,2-15,18-19H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyNVRKAWNARGYAED-UHFFFAOYSA-N
MW577.61 g/mol
LogP7.69
Rot. Bonds17

About N-(3-iodoprop-2-ynyl)hexadecan-1-amine;4-methylbenzenesulfonic acid

N-(3-iodoprop-2-ynyl)hexadecan-1-amine;4-methylbenzenesulfonic acid (PubChem CID 174378008) has the molecular formula C26H44INO3S and a molecular weight of 577.61 g/mol. Its IUPAC name is N-(3-iodoprop-2-ynyl)hexadecan-1-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-(3-iodoprop-2-ynyl)hexadecan-1-amine;4-methylbenzenesulfonic acid
PubChem CID174378008
Molecular FormulaC26H44INO3S
Molecular Weight577.61 g/mol
Exact Mass577.21
IUPAC NameN-(3-iodoprop-2-ynyl)hexadecan-1-amine;4-methylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCNCC#CI.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H36IN.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20;1-6-2-4-7(5-3-6)11(8,9)10/h21H,2-15,18-19H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyNVRKAWNARGYAED-UHFFFAOYSA-N
XLogP7.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-iodoprop-2-ynyl)hexadecan-1-amine;4-methylbenzenesulfonic acid?
The IUPAC name of N-(3-iodoprop-2-ynyl)hexadecan-1-amine;4-methylbenzenesulfonic acid (CID 174378008) is N-(3-iodoprop-2-ynyl)hexadecan-1-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-(3-iodoprop-2-ynyl)hexadecan-1-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for N-(3-iodoprop-2-ynyl)hexadecan-1-amine;4-methylbenzenesulfonic acid is CCCCCCCCCCCCCCCCNCC#CI.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N-(3-iodoprop-2-ynyl)hexadecan-1-amine;4-methylbenzenesulfonic acid?
The InChIKey is NVRKAWNARGYAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36IN.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20;1-6-2-4-7(5-3-6)11(8,9)10/h21H,2-15,18-19H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of N-(3-iodoprop-2-ynyl)hexadecan-1-amine;4-methylbenzenesulfonic acid?
N-(3-iodoprop-2-ynyl)hexadecan-1-amine;4-methylbenzenesulfonic acid has a molecular weight of 577.61 g/mol, XLogP of 7.69, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodoprop-2-ynyl)hexadecan-1-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 174378008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).