4-[[2-propylheptyl(sulfino)amino]methyl]nonane

C20H43NO2S — CID 91000163

IUPAC4-[[2-propylheptyl(sulfino)amino]methyl]nonane
SMILESCCCCCC(CCC)CN(CC(CCC)CCCCC)S(=O)O
InChIInChI=1S/C20H43NO2S/c1-5-9-11-15-19(13-7-3)17-21(24(22)23)18-20(14-8-4)16-12-10-6-2/h19-20H,5-18H2,1-4H3,(H,22,23)
InChIKeyALIAUWWIDJCQFJ-UHFFFAOYSA-N
MW361.64 g/mol
LogP6.42
Rot. Bonds17

About 4-[[2-propylheptyl(sulfino)amino]methyl]nonane

4-[[2-propylheptyl(sulfino)amino]methyl]nonane (PubChem CID 91000163) has the molecular formula C20H43NO2S and a molecular weight of 361.64 g/mol. Its IUPAC name is 4-[[2-propylheptyl(sulfino)amino]methyl]nonane.

Molecular Properties

Compound Name4-[[2-propylheptyl(sulfino)amino]methyl]nonane
PubChem CID91000163
Molecular FormulaC20H43NO2S
Molecular Weight361.64 g/mol
Exact Mass361.30
IUPAC Name4-[[2-propylheptyl(sulfino)amino]methyl]nonane
SMILESCCCCCC(CCC)CN(CC(CCC)CCCCC)S(=O)O
InChIInChI=1S/C20H43NO2S/c1-5-9-11-15-19(13-7-3)17-21(24(22)23)18-20(14-8-4)16-12-10-6-2/h19-20H,5-18H2,1-4H3,(H,22,23)
InChIKeyALIAUWWIDJCQFJ-UHFFFAOYSA-N
XLogP6.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.64
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-propylheptyl(sulfino)amino]methyl]nonane?
The IUPAC name of 4-[[2-propylheptyl(sulfino)amino]methyl]nonane (CID 91000163) is 4-[[2-propylheptyl(sulfino)amino]methyl]nonane.
What is the SMILES notation for 4-[[2-propylheptyl(sulfino)amino]methyl]nonane?
The canonical SMILES for 4-[[2-propylheptyl(sulfino)amino]methyl]nonane is CCCCCC(CCC)CN(CC(CCC)CCCCC)S(=O)O.
What is the InChIKey of 4-[[2-propylheptyl(sulfino)amino]methyl]nonane?
The InChIKey is ALIAUWWIDJCQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43NO2S/c1-5-9-11-15-19(13-7-3)17-21(24(22)23)18-20(14-8-4)16-12-10-6-2/h19-20H,5-18H2,1-4H3,(H,22,23).
What are the key properties of 4-[[2-propylheptyl(sulfino)amino]methyl]nonane?
4-[[2-propylheptyl(sulfino)amino]methyl]nonane has a molecular weight of 361.64 g/mol, XLogP of 6.42, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-propylheptyl(sulfino)amino]methyl]nonane is sourced from PubChem (CID 91000163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).