acetonitrile;N,N-dimethylmethanamine;dodecylbenzene

C23H42N2 — CID 67822661

IUPACacetonitrile;N,N-dimethylmethanamine;dodecylbenzene
SMILESCC#N.CCCCCCCCCCCCc1ccccc1.CN(C)C
InChIInChI=1S/C18H30.C3H9N.C2H3N/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-4(2)3;1-2-3/h11,13-14,16-17H,2-10,12,15H2,1H3;1-3H3;1H3
InChIKeyWFVBUMXBBHLYOD-UHFFFAOYSA-N
MW346.60 g/mol
LogP6.86
Rot. Bonds11

About acetonitrile;N,N-dimethylmethanamine;dodecylbenzene

acetonitrile;N,N-dimethylmethanamine;dodecylbenzene (PubChem CID 67822661) has the molecular formula C23H42N2 and a molecular weight of 346.60 g/mol. Its IUPAC name is acetonitrile;N,N-dimethylmethanamine;dodecylbenzene.

Molecular Properties

Compound Nameacetonitrile;N,N-dimethylmethanamine;dodecylbenzene
PubChem CID67822661
Molecular FormulaC23H42N2
Molecular Weight346.60 g/mol
Exact Mass346.33
IUPAC Nameacetonitrile;N,N-dimethylmethanamine;dodecylbenzene
SMILESCC#N.CCCCCCCCCCCCc1ccccc1.CN(C)C
InChIInChI=1S/C18H30.C3H9N.C2H3N/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-4(2)3;1-2-3/h11,13-14,16-17H,2-10,12,15H2,1H3;1-3H3;1H3
InChIKeyWFVBUMXBBHLYOD-UHFFFAOYSA-N
XLogP6.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
but-2-yne;ethane;hexylbenzene
CID 143283302
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489
sodium;hydride;pentadecylbenzene
CID 173461904
potassium;hydride;octadecylbenzene
CID 173344678

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N,N-dimethylmethanamine;dodecylbenzene?
The IUPAC name of acetonitrile;N,N-dimethylmethanamine;dodecylbenzene (CID 67822661) is acetonitrile;N,N-dimethylmethanamine;dodecylbenzene.
What is the SMILES notation for acetonitrile;N,N-dimethylmethanamine;dodecylbenzene?
The canonical SMILES for acetonitrile;N,N-dimethylmethanamine;dodecylbenzene is CC#N.CCCCCCCCCCCCc1ccccc1.CN(C)C.
What is the InChIKey of acetonitrile;N,N-dimethylmethanamine;dodecylbenzene?
The InChIKey is WFVBUMXBBHLYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30.C3H9N.C2H3N/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-4(2)3;1-2-3/h11,13-14,16-17H,2-10,12,15H2,1H3;1-3H3;1H3.
What are the key properties of acetonitrile;N,N-dimethylmethanamine;dodecylbenzene?
acetonitrile;N,N-dimethylmethanamine;dodecylbenzene has a molecular weight of 346.60 g/mol, XLogP of 6.86, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N,N-dimethylmethanamine;dodecylbenzene is sourced from PubChem (CID 67822661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).