ethane;3-ethynylaniline;N-(3-ethynylphenyl)acetamide;molecular iodine;triiodide

C22H28I5N2O- — CID 162065150

IUPACethane;3-ethynylaniline;N-(3-ethynylphenyl)acetamide;molecular iodine;triiodide
SMILESC#Cc1cccc(N)c1.C#Cc1cccc(NC(C)=O)c1.CC.CC.II.I[I-]I
InChIInChI=1S/C10H9NO.C8H7N.2C2H6.I3.I2/c1-3-9-5-4-6-10(7-9)11-8(2)12;1-2-7-4-3-5-8(9)6-7;2*1-2;1-3-2;1-2/h1,4-7H,2H3,(H,11,12);1,3-6H,9H2;2*1-2H3;;/q;;;;-1;
InChIKeyZXDHGSZMFRBFAK-UHFFFAOYSA-N
MW971.00 g/mol
LogP5.48
Rot. Bonds1

About ethane;3-ethynylaniline;N-(3-ethynylphenyl)acetamide;molecular iodine;triiodide

ethane;3-ethynylaniline;N-(3-ethynylphenyl)acetamide;molecular iodine;triiodide (PubChem CID 162065150) has the molecular formula C22H28I5N2O- and a molecular weight of 971.00 g/mol. Its IUPAC name is ethane;3-ethynylaniline;N-(3-ethynylphenyl)acetamide;molecular iodine;triiodide.

Molecular Properties

Compound Nameethane;3-ethynylaniline;N-(3-ethynylphenyl)acetamide;molecular iodine;triiodide
PubChem CID162065150
Molecular FormulaC22H28I5N2O-
Molecular Weight971.00 g/mol
Exact Mass970.74
IUPAC Nameethane;3-ethynylaniline;N-(3-ethynylphenyl)acetamide;molecular iodine;triiodide
SMILESC#Cc1cccc(N)c1.C#Cc1cccc(NC(C)=O)c1.CC.CC.II.I[I-]I
InChIInChI=1S/C10H9NO.C8H7N.2C2H6.I3.I2/c1-3-9-5-4-6-10(7-9)11-8(2)12;1-2-7-4-3-5-8(9)6-7;2*1-2;1-3-2;1-2/h1,4-7H,2H3,(H,11,12);1,3-6H,9H2;2*1-2H3;;/q;;;;-1;
InChIKeyZXDHGSZMFRBFAK-UHFFFAOYSA-N
XLogP5.48
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.00
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminophenyl)acetamide;hydrate;hydrochloride
CID 91872080
3-(1,2-13C2)ethynyl(13C2)aniline
CID 71308909
2,4-diamino-N-(3-ethynylphenyl)benzamide
CID 61117104
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
N-[3-(3-aminophenyl)phenyl]acetamide
CID 22724502
5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide
CID 61118264
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
2-amino-N-(3-ethynylphenyl)-4-methylpentanamide
CID 24698325
5-amino-N-(3-ethynylphenyl)pyridine-2-carboxamide
CID 81316402
N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide
CID 47033358
4-(aminomethyl)-N-(3-ethynylphenyl)cyclohexane-1-carboxamide
CID 79527469
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethynylaniline;N-(3-ethynylphenyl)acetamide;molecular iodine;triiodide?
The IUPAC name of ethane;3-ethynylaniline;N-(3-ethynylphenyl)acetamide;molecular iodine;triiodide (CID 162065150) is ethane;3-ethynylaniline;N-(3-ethynylphenyl)acetamide;molecular iodine;triiodide.
What is the SMILES notation for ethane;3-ethynylaniline;N-(3-ethynylphenyl)acetamide;molecular iodine;triiodide?
The canonical SMILES for ethane;3-ethynylaniline;N-(3-ethynylphenyl)acetamide;molecular iodine;triiodide is C#Cc1cccc(N)c1.C#Cc1cccc(NC(C)=O)c1.CC.CC.II.I[I-]I.
What is the InChIKey of ethane;3-ethynylaniline;N-(3-ethynylphenyl)acetamide;molecular iodine;triiodide?
The InChIKey is ZXDHGSZMFRBFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.C8H7N.2C2H6.I3.I2/c1-3-9-5-4-6-10(7-9)11-8(2)12;1-2-7-4-3-5-8(9)6-7;2*1-2;1-3-2;1-2/h1,4-7H,2H3,(H,11,12);1,3-6H,9H2;2*1-2H3;;/q;;;;-1;.
What are the key properties of ethane;3-ethynylaniline;N-(3-ethynylphenyl)acetamide;molecular iodine;triiodide?
ethane;3-ethynylaniline;N-(3-ethynylphenyl)acetamide;molecular iodine;triiodide has a molecular weight of 971.00 g/mol, XLogP of 5.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethynylaniline;N-(3-ethynylphenyl)acetamide;molecular iodine;triiodide is sourced from PubChem (CID 162065150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).