2-methylpropane-1-sulfonic acid;2-prop-1-enyldecan-1-amine

C17H37NO3S — CID 160742768

IUPAC2-methylpropane-1-sulfonic acid;2-prop-1-enyldecan-1-amine
SMILESCC(C)CS(=O)(=O)O.CC=CC(CN)CCCCCCCC
InChIInChI=1S/C13H27N.C4H10O3S/c1-3-5-6-7-8-9-11-13(12-14)10-4-2;1-4(2)3-8(5,6)7/h4,10,13H,3,5-9,11-12,14H2,1-2H3;4H,3H2,1-2H3,(H,5,6,7)
InChIKeyRVULXKYEIQSBBL-UHFFFAOYSA-N
MW335.55 g/mol
LogP4.42
Rot. Bonds11

About 2-methylpropane-1-sulfonic acid;2-prop-1-enyldecan-1-amine

2-methylpropane-1-sulfonic acid;2-prop-1-enyldecan-1-amine (PubChem CID 160742768) has the molecular formula C17H37NO3S and a molecular weight of 335.55 g/mol. Its IUPAC name is 2-methylpropane-1-sulfonic acid;2-prop-1-enyldecan-1-amine.

Molecular Properties

Compound Name2-methylpropane-1-sulfonic acid;2-prop-1-enyldecan-1-amine
PubChem CID160742768
Molecular FormulaC17H37NO3S
Molecular Weight335.55 g/mol
Exact Mass335.25
IUPAC Name2-methylpropane-1-sulfonic acid;2-prop-1-enyldecan-1-amine
SMILESCC(C)CS(=O)(=O)O.CC=CC(CN)CCCCCCCC
InChIInChI=1S/C13H27N.C4H10O3S/c1-3-5-6-7-8-9-11-13(12-14)10-4-2;1-4(2)3-8(5,6)7/h4,10,13H,3,5-9,11-12,14H2,1-2H3;4H,3H2,1-2H3,(H,5,6,7)
InChIKeyRVULXKYEIQSBBL-UHFFFAOYSA-N
XLogP4.42
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(E)-1-aminoicos-3-ene-2-sulfonic acid
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(Z)-1-(methylamino)icos-11-ene-2-sulfonic acid
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(Z)-N-[(Z)-octadec-9-enyl]octadec-9-ene-1-sulfonamide
CID 87700000
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Frequently Asked Questions

What is the IUPAC name of 2-methylpropane-1-sulfonic acid;2-prop-1-enyldecan-1-amine?
The IUPAC name of 2-methylpropane-1-sulfonic acid;2-prop-1-enyldecan-1-amine (CID 160742768) is 2-methylpropane-1-sulfonic acid;2-prop-1-enyldecan-1-amine.
What is the SMILES notation for 2-methylpropane-1-sulfonic acid;2-prop-1-enyldecan-1-amine?
The canonical SMILES for 2-methylpropane-1-sulfonic acid;2-prop-1-enyldecan-1-amine is CC(C)CS(=O)(=O)O.CC=CC(CN)CCCCCCCC.
What is the InChIKey of 2-methylpropane-1-sulfonic acid;2-prop-1-enyldecan-1-amine?
The InChIKey is RVULXKYEIQSBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N.C4H10O3S/c1-3-5-6-7-8-9-11-13(12-14)10-4-2;1-4(2)3-8(5,6)7/h4,10,13H,3,5-9,11-12,14H2,1-2H3;4H,3H2,1-2H3,(H,5,6,7).
What are the key properties of 2-methylpropane-1-sulfonic acid;2-prop-1-enyldecan-1-amine?
2-methylpropane-1-sulfonic acid;2-prop-1-enyldecan-1-amine has a molecular weight of 335.55 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane-1-sulfonic acid;2-prop-1-enyldecan-1-amine is sourced from PubChem (CID 160742768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).