[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite

C19H31NO6S — CID 145358690

IUPAC[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite
SMILESCOc1cc(CNC(=O)CCCCCCC(C)C)ccc1OCOS(=O)O
InChIInChI=1S/C19H31NO6S/c1-15(2)8-6-4-5-7-9-19(21)20-13-16-10-11-17(18(12-16)24-3)25-14-26-27(22)23/h10-12,15H,4-9,13-14H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyPJOKUTVABOHNBF-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.80
Rot. Bonds14

About [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite

[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite (PubChem CID 145358690) has the molecular formula C19H31NO6S and a molecular weight of 401.53 g/mol. Its IUPAC name is [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite.

Molecular Properties

Compound Name[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite
PubChem CID145358690
Molecular FormulaC19H31NO6S
Molecular Weight401.53 g/mol
Exact Mass401.19
IUPAC Name[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite
SMILESCOc1cc(CNC(=O)CCCCCCC(C)C)ccc1OCOS(=O)O
InChIInChI=1S/C19H31NO6S/c1-15(2)8-6-4-5-7-9-19(21)20-13-16-10-11-17(18(12-16)24-3)25-14-26-27(22)23/h10-12,15H,4-9,13-14H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyPJOKUTVABOHNBF-UHFFFAOYSA-N
XLogP3.80
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite
CID 145358669
[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate
CID 91715808
[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2,2,2-trifluoroacetate
CID 91737115
ethanol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide;2-methylbutane;propan-2-ol
CID 174965538
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358657
[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358660
[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2-(3-benzoylphenyl)propanoate
CID 141228837
N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]hexanamide
CID 19904835
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylacetamide
CID 54776536
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea
CID 38221992
N-[(3-methoxy-4-trimethylsilyloxyphenyl)methyl]nonanamide
CID 610544
4-amino-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]pentanamide
CID 120559289

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite?
The IUPAC name of [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite (CID 145358690) is [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite.
What is the SMILES notation for [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite?
The canonical SMILES for [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite is COc1cc(CNC(=O)CCCCCCC(C)C)ccc1OCOS(=O)O.
What is the InChIKey of [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite?
The InChIKey is PJOKUTVABOHNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO6S/c1-15(2)8-6-4-5-7-9-19(21)20-13-16-10-11-17(18(12-16)24-3)25-14-26-27(22)23/h10-12,15H,4-9,13-14H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite?
[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite has a molecular weight of 401.53 g/mol, XLogP of 3.80, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite is sourced from PubChem (CID 145358690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).