disodium;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate

C16H23NNa2O7S2 — CID 87237578

IUPACdisodium;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate
SMILESCOc1ccc2c(c1)N(CCCS(=O)(=O)[O-])C(C)(C)CC2CS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H25NO7S2.2Na/c1-16(2)10-12(11-26(21,22)23)14-6-5-13(24-3)9-15(14)17(16)7-4-8-25(18,19)20;;/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2
InChIKeyFCNSFXQQGPOAKR-UHFFFAOYSA-L
MW451.47 g/mol
LogP-4.74
Rot. Bonds7

About disodium;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate

disodium;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate (PubChem CID 87237578) has the molecular formula C16H23NNa2O7S2 and a molecular weight of 451.47 g/mol. Its IUPAC name is disodium;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Namedisodium;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate
PubChem CID87237578
Molecular FormulaC16H23NNa2O7S2
Molecular Weight451.47 g/mol
Exact Mass451.07
IUPAC Namedisodium;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate
SMILESCOc1ccc2c(c1)N(CCCS(=O)(=O)[O-])C(C)(C)CC2CS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C16H25NO7S2.2Na/c1-16(2)10-12(11-26(21,22)23)14-6-5-13(24-3)9-15(14)17(16)7-4-8-25(18,19)20;;/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2
InChIKeyFCNSFXQQGPOAKR-UHFFFAOYSA-L
XLogP-4.74
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 5-4.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate?
The IUPAC name of disodium;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate (CID 87237578) is disodium;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate.
What is the SMILES notation for disodium;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate?
The canonical SMILES for disodium;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate is COc1ccc2c(c1)N(CCCS(=O)(=O)[O-])C(C)(C)CC2CS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate?
The InChIKey is FCNSFXQQGPOAKR-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H25NO7S2.2Na/c1-16(2)10-12(11-26(21,22)23)14-6-5-13(24-3)9-15(14)17(16)7-4-8-25(18,19)20;;/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2.
What are the key properties of disodium;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate?
disodium;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate has a molecular weight of 451.47 g/mol, XLogP of -4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[7-methoxy-2,2-dimethyl-4-(sulfonatomethyl)-3,4-dihydroquinolin-1-yl]propane-1-sulfonate is sourced from PubChem (CID 87237578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).