methyl hydrogen sulfate;2-octadecylicosan-1-amine

C39H83NO4S — CID 175117138

IUPACmethyl hydrogen sulfate;2-octadecylicosan-1-amine
SMILESCCCCCCCCCCCCCCCCCCC(CN)CCCCCCCCCCCCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C38H79N.CH4O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(2,3)4/h38H,3-37,39H2,1-2H3;1H3,(H,2,3,4)
InChIKeyGDWPNOZESKWCFL-UHFFFAOYSA-N
MW662.16 g/mol
LogP13.30
Rot. Bonds36

About methyl hydrogen sulfate;2-octadecylicosan-1-amine

methyl hydrogen sulfate;2-octadecylicosan-1-amine (PubChem CID 175117138) has the molecular formula C39H83NO4S and a molecular weight of 662.16 g/mol. Its IUPAC name is methyl hydrogen sulfate;2-octadecylicosan-1-amine.

Molecular Properties

Compound Namemethyl hydrogen sulfate;2-octadecylicosan-1-amine
PubChem CID175117138
Molecular FormulaC39H83NO4S
Molecular Weight662.16 g/mol
Exact Mass661.60
IUPAC Namemethyl hydrogen sulfate;2-octadecylicosan-1-amine
SMILESCCCCCCCCCCCCCCCCCCC(CN)CCCCCCCCCCCCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C38H79N.CH4O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(2,3)4/h38H,3-37,39H2,1-2H3;1H3,(H,2,3,4)
InChIKeyGDWPNOZESKWCFL-UHFFFAOYSA-N
XLogP13.30
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.16
LogP ≤ 513.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(Methoxysulfinylamino)-13-methylpentadecane
CID 20669578
Ethyl(3-hexadecylnonadecyl)azanium;methyl sulfate
CID 87974748
Dihydroxy(2-octadecylicosyl)azanium;ethyl sulfate
CID 139965671
Ethyl sulfate;14-methylpentadecylazanium
CID 139977757
18,18-Dimethylnonadecylazanium;methyl sulfate
CID 140391704
3-Hexadecylnonadecylazanium;methyl sulfate
CID 140412740
18-Hexadecyltetratriacontyl(dimethyl)azanium;methyl sulfate
CID 156693131
Methyl sulfate;2-octadecylicosylazanium
CID 158226711
Bis(16-methylheptadecylazanium);sulfate
CID 160182383
Bis(3,3-dimethylpentadecan-1-amine);sulfuric acid
CID 173074219
4-Hexadecylhenicosan-2-amine;methyl hydrogen sulfate
CID 173078784
2-Ethylhexan-1-amine;methyl hydrogen sulfate
CID 173128363

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;2-octadecylicosan-1-amine?
The IUPAC name of methyl hydrogen sulfate;2-octadecylicosan-1-amine (CID 175117138) is methyl hydrogen sulfate;2-octadecylicosan-1-amine.
What is the SMILES notation for methyl hydrogen sulfate;2-octadecylicosan-1-amine?
The canonical SMILES for methyl hydrogen sulfate;2-octadecylicosan-1-amine is CCCCCCCCCCCCCCCCCCC(CN)CCCCCCCCCCCCCCCCCC.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;2-octadecylicosan-1-amine?
The InChIKey is GDWPNOZESKWCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H79N.CH4O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(2,3)4/h38H,3-37,39H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;2-octadecylicosan-1-amine?
methyl hydrogen sulfate;2-octadecylicosan-1-amine has a molecular weight of 662.16 g/mol, XLogP of 13.30, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;2-octadecylicosan-1-amine is sourced from PubChem (CID 175117138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).