butane;ethane;N-octylsulfanylhexadecan-8-amine

C30H67NS — CID 156639827

IUPACbutane;ethane;N-octylsulfanylhexadecan-8-amine
SMILESCC.CCCC.CCCCCCCCSNC(CCCCCCC)CCCCCCCC
InChIInChI=1S/C24H51NS.C4H10.C2H6/c1-4-7-10-13-16-19-22-24(21-18-15-12-9-6-3)25-26-23-20-17-14-11-8-5-2;1-3-4-2;1-2/h24-25H,4-23H2,1-3H3;3-4H2,1-2H3;1-2H3
InChIKeyFOHUTKBXAGFYBI-UHFFFAOYSA-N
MW473.94 g/mol
LogP11.90
Rot. Bonds23

About butane;ethane;N-octylsulfanylhexadecan-8-amine

butane;ethane;N-octylsulfanylhexadecan-8-amine (PubChem CID 156639827) has the molecular formula C30H67NS and a molecular weight of 473.94 g/mol. Its IUPAC name is butane;ethane;N-octylsulfanylhexadecan-8-amine.

Molecular Properties

Compound Namebutane;ethane;N-octylsulfanylhexadecan-8-amine
PubChem CID156639827
Molecular FormulaC30H67NS
Molecular Weight473.94 g/mol
Exact Mass473.50
IUPAC Namebutane;ethane;N-octylsulfanylhexadecan-8-amine
SMILESCC.CCCC.CCCCCCCCSNC(CCCCCCC)CCCCCCCC
InChIInChI=1S/C24H51NS.C4H10.C2H6/c1-4-7-10-13-16-19-22-24(21-18-15-12-9-6-3)25-26-23-20-17-14-11-8-5-2;1-3-4-2;1-2/h24-25H,4-23H2,1-3H3;3-4H2,1-2H3;1-2H3
InChIKeyFOHUTKBXAGFYBI-UHFFFAOYSA-N
XLogP11.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.94
LogP ≤ 511.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-decylsulfanylhept-1-en-3-amine
CID 142841191
N-heptylsulfanylethanamine
CID 167262676
N-undecylsulfanylethanamine
CID 21248622
N-ethyltetradecan-7-amine
CID 87847195
N-methylheptadecan-9-amine;hydrochloride
CID 175813537
S-(decan-5-ylamino) methanethioate
CID 173065746
butane;ethane;heptane
CID 143121250
N,N-di(tridecan-2-yl)tridecan-2-amine
CID 87098451
N,N-di(nonadecan-2-yl)nonadecan-2-amine
CID 19594136
N-methylundecan-4-amine
CID 60996531
N-methyloctadecan-3-amine
CID 150460863
ethyl-dimethyl-octadecan-9-ylazanium
CID 21324513

Frequently Asked Questions

What is the IUPAC name of butane;ethane;N-octylsulfanylhexadecan-8-amine?
The IUPAC name of butane;ethane;N-octylsulfanylhexadecan-8-amine (CID 156639827) is butane;ethane;N-octylsulfanylhexadecan-8-amine.
What is the SMILES notation for butane;ethane;N-octylsulfanylhexadecan-8-amine?
The canonical SMILES for butane;ethane;N-octylsulfanylhexadecan-8-amine is CC.CCCC.CCCCCCCCSNC(CCCCCCC)CCCCCCCC.
What is the InChIKey of butane;ethane;N-octylsulfanylhexadecan-8-amine?
The InChIKey is FOHUTKBXAGFYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51NS.C4H10.C2H6/c1-4-7-10-13-16-19-22-24(21-18-15-12-9-6-3)25-26-23-20-17-14-11-8-5-2;1-3-4-2;1-2/h24-25H,4-23H2,1-3H3;3-4H2,1-2H3;1-2H3.
What are the key properties of butane;ethane;N-octylsulfanylhexadecan-8-amine?
butane;ethane;N-octylsulfanylhexadecan-8-amine has a molecular weight of 473.94 g/mol, XLogP of 11.90, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;N-octylsulfanylhexadecan-8-amine is sourced from PubChem (CID 156639827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).