2-(dodecylamino)acetonitrile;sulfuric acid

C14H30N2O4S — CID 172697607

IUPAC2-(dodecylamino)acetonitrile;sulfuric acid
SMILESCCCCCCCCCCCCNCC#N.O=S(=O)(O)O
InChIInChI=1S/C14H28N2.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15;1-5(2,3)4/h16H,2-11,13-14H2,1H3;(H2,1,2,3,4)
InChIKeyCNKHXNSLDOOPOG-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.37
Rot. Bonds12

About 2-(dodecylamino)acetonitrile;sulfuric acid

2-(dodecylamino)acetonitrile;sulfuric acid (PubChem CID 172697607) has the molecular formula C14H30N2O4S and a molecular weight of 322.47 g/mol. Its IUPAC name is 2-(dodecylamino)acetonitrile;sulfuric acid.

Molecular Properties

Compound Name2-(dodecylamino)acetonitrile;sulfuric acid
PubChem CID172697607
Molecular FormulaC14H30N2O4S
Molecular Weight322.47 g/mol
Exact Mass322.19
IUPAC Name2-(dodecylamino)acetonitrile;sulfuric acid
SMILESCCCCCCCCCCCCNCC#N.O=S(=O)(O)O
InChIInChI=1S/C14H28N2.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15;1-5(2,3)4/h16H,2-11,13-14H2,1H3;(H2,1,2,3,4)
InChIKeyCNKHXNSLDOOPOG-UHFFFAOYSA-N
XLogP3.37
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(nonylamino)acetonitrile
CID 151643365
2-(hexylamino)acetonitrile;hydrochloride
CID 22259892
sulfuric acid;tridecane
CID 91872702
4-(octylamino)butanenitrile
CID 78914352
sodium;sulfuric acid;tetradecane
CID 170922474
2-(decylamino)ethanesulfonic acid
CID 13089902
sodium;hydride;sulfuric acid;undecane
CID 172996516
N-hexyltridecan-1-amine
CID 87659278
N,N'-diheptylhexane-1,6-diamine
CID 3028571
octane;N-octylnonan-1-amine
CID 145152206
N-undecyltetradecan-1-amine
CID 166059375
N,N'-diheptyldecane-1,10-diamine
CID 3028161

Frequently Asked Questions

What is the IUPAC name of 2-(dodecylamino)acetonitrile;sulfuric acid?
The IUPAC name of 2-(dodecylamino)acetonitrile;sulfuric acid (CID 172697607) is 2-(dodecylamino)acetonitrile;sulfuric acid.
What is the SMILES notation for 2-(dodecylamino)acetonitrile;sulfuric acid?
The canonical SMILES for 2-(dodecylamino)acetonitrile;sulfuric acid is CCCCCCCCCCCCNCC#N.O=S(=O)(O)O.
What is the InChIKey of 2-(dodecylamino)acetonitrile;sulfuric acid?
The InChIKey is CNKHXNSLDOOPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15;1-5(2,3)4/h16H,2-11,13-14H2,1H3;(H2,1,2,3,4).
What are the key properties of 2-(dodecylamino)acetonitrile;sulfuric acid?
2-(dodecylamino)acetonitrile;sulfuric acid has a molecular weight of 322.47 g/mol, XLogP of 3.37, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecylamino)acetonitrile;sulfuric acid is sourced from PubChem (CID 172697607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).