2-aminobutan-1-ol;16-methylheptadecyl hydrogen sulfate

C22H49NO5S — CID 175358776

IUPAC2-aminobutan-1-ol;16-methylheptadecyl hydrogen sulfate
SMILESCC(C)CCCCCCCCCCCCCCCOS(=O)(=O)O.CCC(N)CO
InChIInChI=1S/C18H38O4S.C4H11NO/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-23(19,20)21;1-2-4(5)3-6/h18H,3-17H2,1-2H3,(H,19,20,21);4,6H,2-3,5H2,1H3
InChIKeyPKSDHLZANVNYBE-UHFFFAOYSA-N
MW439.70 g/mol
LogP5.64
Rot. Bonds19

About 2-aminobutan-1-ol;16-methylheptadecyl hydrogen sulfate

2-aminobutan-1-ol;16-methylheptadecyl hydrogen sulfate (PubChem CID 175358776) has the molecular formula C22H49NO5S and a molecular weight of 439.70 g/mol. Its IUPAC name is 2-aminobutan-1-ol;16-methylheptadecyl hydrogen sulfate.

Molecular Properties

Compound Name2-aminobutan-1-ol;16-methylheptadecyl hydrogen sulfate
PubChem CID175358776
Molecular FormulaC22H49NO5S
Molecular Weight439.70 g/mol
Exact Mass439.33
IUPAC Name2-aminobutan-1-ol;16-methylheptadecyl hydrogen sulfate
SMILESCC(C)CCCCCCCCCCCCCCCOS(=O)(=O)O.CCC(N)CO
InChIInChI=1S/C18H38O4S.C4H11NO/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-23(19,20)21;1-2-4(5)3-6/h18H,3-17H2,1-2H3,(H,19,20,21);4,6H,2-3,5H2,1H3
InChIKeyPKSDHLZANVNYBE-UHFFFAOYSA-N
XLogP5.64
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.70
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methylheptyl hydrogen sulfate;hydrate
CID 175139560
azane;6-methylheptyl hydrogen sulfate;hydrate
CID 175169706
4-aminododecyl hydrogen sulfate
CID 160778086
1-aminoethane-1,2-diol;dodecyl hydrogen sulfate
CID 87302061
sodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate
CID 160574165
1-aminopropan-1-ol;dodecyl hydrogen sulfate
CID 175192764
2,7-diaminononan-1-ol
CID 141295191
14-ethyloctadecyl hydrogen sulfate
CID 139778454
10-methylundecyl sulfamate
CID 175528818
6-methylheptyl methanesulfonate
CID 59379076
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
3,7,11,15-tetramethylhexadecyl hydrogen sulfate
CID 20659550

Frequently Asked Questions

What is the IUPAC name of 2-aminobutan-1-ol;16-methylheptadecyl hydrogen sulfate?
The IUPAC name of 2-aminobutan-1-ol;16-methylheptadecyl hydrogen sulfate (CID 175358776) is 2-aminobutan-1-ol;16-methylheptadecyl hydrogen sulfate.
What is the SMILES notation for 2-aminobutan-1-ol;16-methylheptadecyl hydrogen sulfate?
The canonical SMILES for 2-aminobutan-1-ol;16-methylheptadecyl hydrogen sulfate is CC(C)CCCCCCCCCCCCCCCOS(=O)(=O)O.CCC(N)CO.
What is the InChIKey of 2-aminobutan-1-ol;16-methylheptadecyl hydrogen sulfate?
The InChIKey is PKSDHLZANVNYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O4S.C4H11NO/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-23(19,20)21;1-2-4(5)3-6/h18H,3-17H2,1-2H3,(H,19,20,21);4,6H,2-3,5H2,1H3.
What are the key properties of 2-aminobutan-1-ol;16-methylheptadecyl hydrogen sulfate?
2-aminobutan-1-ol;16-methylheptadecyl hydrogen sulfate has a molecular weight of 439.70 g/mol, XLogP of 5.64, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutan-1-ol;16-methylheptadecyl hydrogen sulfate is sourced from PubChem (CID 175358776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).