1-(3,4-dihydroisoquinolin-2-ium-2-yl)decane-2-sulfonate

C19H29NO3S — CID 172778416

IUPAC1-(3,4-dihydroisoquinolin-2-ium-2-yl)decane-2-sulfonate
SMILESCCCCCCCCC(C[N+]1=Cc2ccccc2CC1)S(=O)(=O)[O-]
InChIInChI=1S/C19H29NO3S/c1-2-3-4-5-6-7-12-19(24(21,22)23)16-20-14-13-17-10-8-9-11-18(17)15-20/h8-11,15,19H,2-7,12-14,16H2,1H3
InChIKeyNXPFCLPRGXRMPL-UHFFFAOYSA-N
MW351.51 g/mol
LogP3.34
Rot. Bonds10

About 1-(3,4-dihydroisoquinolin-2-ium-2-yl)decane-2-sulfonate

1-(3,4-dihydroisoquinolin-2-ium-2-yl)decane-2-sulfonate (PubChem CID 172778416) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is 1-(3,4-dihydroisoquinolin-2-ium-2-yl)decane-2-sulfonate.

Molecular Properties

Compound Name1-(3,4-dihydroisoquinolin-2-ium-2-yl)decane-2-sulfonate
PubChem CID172778416
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Name1-(3,4-dihydroisoquinolin-2-ium-2-yl)decane-2-sulfonate
SMILESCCCCCCCCC(C[N+]1=Cc2ccccc2CC1)S(=O)(=O)[O-]
InChIInChI=1S/C19H29NO3S/c1-2-3-4-5-6-7-12-19(24(21,22)23)16-20-14-13-17-10-8-9-11-18(17)15-20/h8-11,15,19H,2-7,12-14,16H2,1H3
InChIKeyNXPFCLPRGXRMPL-UHFFFAOYSA-N
XLogP3.34
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[Dimethyl(2-phenylethyl)azaniumyl]butane-1-sulfonate
CID 10541152
2-Methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate
CID 90728463
3,4-Dihydroisoquinolin-2-ium-2-ylmethyl(trimethyl)silane;trifluoromethanesulfonate
CID 10666662
Bis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium
CID 66559511
3-[Dimethyl(2-phenylethyl)azaniumyl]propane-1-sulfonate
CID 21636511
n-Methyl 3,4-dihydroisoquinolinium p-toluene sulfonate
CID 10543528
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonate
CID 18346527
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonic acid
CID 18346528
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonate
CID 18346529
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonic acid
CID 18346530
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate
CID 18714793
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid
CID 18714794

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroisoquinolin-2-ium-2-yl)decane-2-sulfonate?
The IUPAC name of 1-(3,4-dihydroisoquinolin-2-ium-2-yl)decane-2-sulfonate (CID 172778416) is 1-(3,4-dihydroisoquinolin-2-ium-2-yl)decane-2-sulfonate.
What is the SMILES notation for 1-(3,4-dihydroisoquinolin-2-ium-2-yl)decane-2-sulfonate?
The canonical SMILES for 1-(3,4-dihydroisoquinolin-2-ium-2-yl)decane-2-sulfonate is CCCCCCCCC(C[N+]1=Cc2ccccc2CC1)S(=O)(=O)[O-].
What is the InChIKey of 1-(3,4-dihydroisoquinolin-2-ium-2-yl)decane-2-sulfonate?
The InChIKey is NXPFCLPRGXRMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-2-3-4-5-6-7-12-19(24(21,22)23)16-20-14-13-17-10-8-9-11-18(17)15-20/h8-11,15,19H,2-7,12-14,16H2,1H3.
What are the key properties of 1-(3,4-dihydroisoquinolin-2-ium-2-yl)decane-2-sulfonate?
1-(3,4-dihydroisoquinolin-2-ium-2-yl)decane-2-sulfonate has a molecular weight of 351.51 g/mol, XLogP of 3.34, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroisoquinolin-2-ium-2-yl)decane-2-sulfonate is sourced from PubChem (CID 172778416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).