nonadecakis(N,N-diethylethanamine);tetrakis(3-oxobutanoylsulfamic acid)

C130H313N23O20S4 — CID 173419064

IUPACnonadecakis(N,N-diethylethanamine);tetrakis(3-oxobutanoylsulfamic acid)
SMILESCC(=O)CC(=O)NS(=O)(=O)O.CC(=O)CC(=O)NS(=O)(=O)O.CC(=O)CC(=O)NS(=O)(=O)O.CC(=O)CC(=O)NS(=O)(=O)O.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC
InChIInChI=1S/19C6H15N.4C4H7NO5S/c19*1-4-7(5-2)6-3;4*1-3(6)2-4(7)5-11(8,9)10/h19*4-6H2,1-3H3;4*2H2,1H3,(H,5,7)(H,8,9,10)
InChIKeyUXQUVUFRSXOOEB-UHFFFAOYSA-N
MW2647.34 g/mol
LogP21.15
Rot. Bonds69

About nonadecakis(N,N-diethylethanamine);tetrakis(3-oxobutanoylsulfamic acid)

nonadecakis(N,N-diethylethanamine);tetrakis(3-oxobutanoylsulfamic acid) (PubChem CID 173419064) has the molecular formula C130H313N23O20S4 and a molecular weight of 2647.34 g/mol. Its IUPAC name is nonadecakis(N,N-diethylethanamine);tetrakis(3-oxobutanoylsulfamic acid).

Molecular Properties

Compound Namenonadecakis(N,N-diethylethanamine);tetrakis(3-oxobutanoylsulfamic acid)
PubChem CID173419064
Molecular FormulaC130H313N23O20S4
Molecular Weight2647.34 g/mol
Exact Mass2645.31
IUPAC Namenonadecakis(N,N-diethylethanamine);tetrakis(3-oxobutanoylsulfamic acid)
SMILESCC(=O)CC(=O)NS(=O)(=O)O.CC(=O)CC(=O)NS(=O)(=O)O.CC(=O)CC(=O)NS(=O)(=O)O.CC(=O)CC(=O)NS(=O)(=O)O.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC
InChIInChI=1S/19C6H15N.4C4H7NO5S/c19*1-4-7(5-2)6-3;4*1-3(6)2-4(7)5-11(8,9)10/h19*4-6H2,1-3H3;4*2H2,1H3,(H,5,7)(H,8,9,10)
InChIKeyUXQUVUFRSXOOEB-UHFFFAOYSA-N
XLogP21.15
TPSA463.72 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds69
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002647.34
LogP ≤ 521.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N,N-diethylethanamine;methanesulfonic acid;hydrochloride
CID 87836130
tetradecakis(N,N-diethylethanamine);sulfuric acid
CID 173427805
N,N-diethylethanamine;ethanesulfonic acid
CID 86151336
N,N-diethylethanamine;3-oxobutanoate
CID 19857191
1-(diethylamino)propan-2-one;sulfuric acid
CID 87420843
sodium;N,N-diethylethanamine;hydride;sulfuric acid
CID 175161675
N,N-diethylethanamine;N-methylacetamide
CID 19745535
acetamido(acetyl)sulfamic acid;N,N-diethylethanamine
CID 175118779
acetic acid;N,N-diethylethanamine;dihydrochloride
CID 173065244
(2-sulfanylacetyl)sulfamic acid
CID 164896299
N,N-diethylethanamine;methanamine;methane;methanol;N-methylacetamide;pentane-2,4-dione
CID 160824227
ethane;tris(pentane-2,4-dione)
CID 158826280

Frequently Asked Questions

What is the IUPAC name of nonadecakis(N,N-diethylethanamine);tetrakis(3-oxobutanoylsulfamic acid)?
The IUPAC name of nonadecakis(N,N-diethylethanamine);tetrakis(3-oxobutanoylsulfamic acid) (CID 173419064) is nonadecakis(N,N-diethylethanamine);tetrakis(3-oxobutanoylsulfamic acid).
What is the SMILES notation for nonadecakis(N,N-diethylethanamine);tetrakis(3-oxobutanoylsulfamic acid)?
The canonical SMILES for nonadecakis(N,N-diethylethanamine);tetrakis(3-oxobutanoylsulfamic acid) is CC(=O)CC(=O)NS(=O)(=O)O.CC(=O)CC(=O)NS(=O)(=O)O.CC(=O)CC(=O)NS(=O)(=O)O.CC(=O)CC(=O)NS(=O)(=O)O.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.
What is the InChIKey of nonadecakis(N,N-diethylethanamine);tetrakis(3-oxobutanoylsulfamic acid)?
The InChIKey is UXQUVUFRSXOOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/19C6H15N.4C4H7NO5S/c19*1-4-7(5-2)6-3;4*1-3(6)2-4(7)5-11(8,9)10/h19*4-6H2,1-3H3;4*2H2,1H3,(H,5,7)(H,8,9,10).
What are the key properties of nonadecakis(N,N-diethylethanamine);tetrakis(3-oxobutanoylsulfamic acid)?
nonadecakis(N,N-diethylethanamine);tetrakis(3-oxobutanoylsulfamic acid) has a molecular weight of 2647.34 g/mol, XLogP of 21.15, 69 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecakis(N,N-diethylethanamine);tetrakis(3-oxobutanoylsulfamic acid) is sourced from PubChem (CID 173419064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).