bis(N-methyl-N-pentoxyprop-2-en-1-amine);sulfuric acid

C18H40N2O6S — CID 174689802

IUPACbis(N-methyl-N-pentoxyprop-2-en-1-amine);sulfuric acid
SMILESC=CCN(C)OCCCCC.C=CCN(C)OCCCCC.O=S(=O)(O)O
InChIInChI=1S/2C9H19NO.H2O4S/c2*1-4-6-7-9-11-10(3)8-5-2;1-5(2,3)4/h2*5H,2,4,6-9H2,1,3H3;(H2,1,2,3,4)
InChIKeyZSBIOYBKTKYBJM-UHFFFAOYSA-N
MW412.59 g/mol
LogP3.80
Rot. Bonds14

About bis(N-methyl-N-pentoxyprop-2-en-1-amine);sulfuric acid

bis(N-methyl-N-pentoxyprop-2-en-1-amine);sulfuric acid (PubChem CID 174689802) has the molecular formula C18H40N2O6S and a molecular weight of 412.59 g/mol. Its IUPAC name is bis(N-methyl-N-pentoxyprop-2-en-1-amine);sulfuric acid.

Molecular Properties

Compound Namebis(N-methyl-N-pentoxyprop-2-en-1-amine);sulfuric acid
PubChem CID174689802
Molecular FormulaC18H40N2O6S
Molecular Weight412.59 g/mol
Exact Mass412.26
IUPAC Namebis(N-methyl-N-pentoxyprop-2-en-1-amine);sulfuric acid
SMILESC=CCN(C)OCCCCC.C=CCN(C)OCCCCC.O=S(=O)(O)O
InChIInChI=1S/2C9H19NO.H2O4S/c2*1-4-6-7-9-11-10(3)8-5-2;1-5(2,3)4/h2*5H,2,4,6-9H2,1,3H3;(H2,1,2,3,4)
InChIKeyZSBIOYBKTKYBJM-UHFFFAOYSA-N
XLogP3.80
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.59
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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azane;sulfuric acid;1-undecoxyundecane
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sulfuric acid;tridecane
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but-1-ene;1-pentoxypropane-1-sulfonic acid
CID 174804840
potassium;hydride;1-octadecoxyoctadecane;sulfuric acid
CID 173372797
sodium;hydride;sulfuric acid;1-tetradecoxytetradecane
CID 173005905
1-butoxyoctane;sulfuric acid;zinc
CID 175286221
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CID 174843406

Frequently Asked Questions

What is the IUPAC name of bis(N-methyl-N-pentoxyprop-2-en-1-amine);sulfuric acid?
The IUPAC name of bis(N-methyl-N-pentoxyprop-2-en-1-amine);sulfuric acid (CID 174689802) is bis(N-methyl-N-pentoxyprop-2-en-1-amine);sulfuric acid.
What is the SMILES notation for bis(N-methyl-N-pentoxyprop-2-en-1-amine);sulfuric acid?
The canonical SMILES for bis(N-methyl-N-pentoxyprop-2-en-1-amine);sulfuric acid is C=CCN(C)OCCCCC.C=CCN(C)OCCCCC.O=S(=O)(O)O.
What is the InChIKey of bis(N-methyl-N-pentoxyprop-2-en-1-amine);sulfuric acid?
The InChIKey is ZSBIOYBKTKYBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H19NO.H2O4S/c2*1-4-6-7-9-11-10(3)8-5-2;1-5(2,3)4/h2*5H,2,4,6-9H2,1,3H3;(H2,1,2,3,4).
What are the key properties of bis(N-methyl-N-pentoxyprop-2-en-1-amine);sulfuric acid?
bis(N-methyl-N-pentoxyprop-2-en-1-amine);sulfuric acid has a molecular weight of 412.59 g/mol, XLogP of 3.80, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-methyl-N-pentoxyprop-2-en-1-amine);sulfuric acid is sourced from PubChem (CID 174689802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).