N,N-dimethylmethanamine;octyl benzenesulfonate

C17H31NO3S — CID 174627358

IUPACN,N-dimethylmethanamine;octyl benzenesulfonate
SMILESCCCCCCCCOS(=O)(=O)c1ccccc1.CN(C)C
InChIInChI=1S/C14H22O3S.C3H9N/c1-2-3-4-5-6-10-13-17-18(15,16)14-11-8-7-9-12-14;1-4(2)3/h7-9,11-12H,2-6,10,13H2,1H3;1-3H3
InChIKeyIHSMEZLJBLDMGV-UHFFFAOYSA-N
MW329.51 g/mol
LogP3.93
Rot. Bonds9

About N,N-dimethylmethanamine;octyl benzenesulfonate

N,N-dimethylmethanamine;octyl benzenesulfonate (PubChem CID 174627358) has the molecular formula C17H31NO3S and a molecular weight of 329.51 g/mol. Its IUPAC name is N,N-dimethylmethanamine;octyl benzenesulfonate.

Molecular Properties

Compound NameN,N-dimethylmethanamine;octyl benzenesulfonate
PubChem CID174627358
Molecular FormulaC17H31NO3S
Molecular Weight329.51 g/mol
Exact Mass329.20
IUPAC NameN,N-dimethylmethanamine;octyl benzenesulfonate
SMILESCCCCCCCCOS(=O)(=O)c1ccccc1.CN(C)C
InChIInChI=1S/C14H22O3S.C3H9N/c1-2-3-4-5-6-10-13-17-18(15,16)14-11-8-7-9-12-14;1-4(2)3/h7-9,11-12H,2-6,10,13H2,1H3;1-3H3
InChIKeyIHSMEZLJBLDMGV-UHFFFAOYSA-N
XLogP3.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
alumane;dodecyl benzenesulfonate
CID 173065737
azane;dodecyl benzenesulfonate
CID 172704339
azane;octyl benzenesulfonate
CID 166707039
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;octyl benzenesulfonate?
The IUPAC name of N,N-dimethylmethanamine;octyl benzenesulfonate (CID 174627358) is N,N-dimethylmethanamine;octyl benzenesulfonate.
What is the SMILES notation for N,N-dimethylmethanamine;octyl benzenesulfonate?
The canonical SMILES for N,N-dimethylmethanamine;octyl benzenesulfonate is CCCCCCCCOS(=O)(=O)c1ccccc1.CN(C)C.
What is the InChIKey of N,N-dimethylmethanamine;octyl benzenesulfonate?
The InChIKey is IHSMEZLJBLDMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S.C3H9N/c1-2-3-4-5-6-10-13-17-18(15,16)14-11-8-7-9-12-14;1-4(2)3/h7-9,11-12H,2-6,10,13H2,1H3;1-3H3.
What are the key properties of N,N-dimethylmethanamine;octyl benzenesulfonate?
N,N-dimethylmethanamine;octyl benzenesulfonate has a molecular weight of 329.51 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylmethanamine;octyl benzenesulfonate is sourced from PubChem (CID 174627358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).