butan-1-amine;N-butylbutan-1-amine;dodecane-1-thiol;ethanol

C26H62N2OS — CID 174413280

IUPACbutan-1-amine;N-butylbutan-1-amine;dodecane-1-thiol;ethanol
SMILESCCCCCCCCCCCCS.CCCCN.CCCCNCCCC.CCO
InChIInChI=1S/C12H26S.C8H19N.C4H11N.C2H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-5-7-9-8-6-4-2;1-2-3-4-5;1-2-3/h13H,2-12H2,1H3;9H,3-8H2,1-2H3;2-5H2,1H3;3H,2H2,1H3
InChIKeyZPWQCBOXJTUBNH-UHFFFAOYSA-N
MW450.86 g/mol
LogP7.76
Rot. Bonds18

About butan-1-amine;N-butylbutan-1-amine;dodecane-1-thiol;ethanol

butan-1-amine;N-butylbutan-1-amine;dodecane-1-thiol;ethanol (PubChem CID 174413280) has the molecular formula C26H62N2OS and a molecular weight of 450.86 g/mol. Its IUPAC name is butan-1-amine;N-butylbutan-1-amine;dodecane-1-thiol;ethanol.

Molecular Properties

Compound Namebutan-1-amine;N-butylbutan-1-amine;dodecane-1-thiol;ethanol
PubChem CID174413280
Molecular FormulaC26H62N2OS
Molecular Weight450.86 g/mol
Exact Mass450.46
IUPAC Namebutan-1-amine;N-butylbutan-1-amine;dodecane-1-thiol;ethanol
SMILESCCCCCCCCCCCCS.CCCCN.CCCCNCCCC.CCO
InChIInChI=1S/C12H26S.C8H19N.C4H11N.C2H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-5-7-9-8-6-4-2;1-2-3-4-5;1-2-3/h13H,2-12H2,1H3;9H,3-8H2,1-2H3;2-5H2,1H3;3H,2H2,1H3
InChIKeyZPWQCBOXJTUBNH-UHFFFAOYSA-N
XLogP7.76
TPSA58.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.86
LogP ≤ 57.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethanol;tetradecane-1-thiol
CID 174895304
dodecane-1-thiol;ethanol
CID 87337788
2-aminoethanol;N-octyloctan-1-amine
CID 158421885
N'-dodecylheptane-1,7-diamine
CID 122537296
5-(3-aminopropylamino)pentane-1-thiol
CID 71726582
heptan-1-amine;N-nonylnonan-1-amine
CID 175163208
N'-pentyltridecane-1,13-diamine
CID 174397381
hexan-1-amine;N-hexylhexan-1-amine
CID 118077352
N'-butyloctadecane-1,18-diamine
CID 19427141
pentacosan-1-amine;3-(pentacosylamino)propan-1-ol
CID 155339382
N'-nonylpropane-1,3-diamine;hydrochloride
CID 170875320
N'-octadecylpropane-1,3-diamine;dihydrofluoride
CID 174890769

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;N-butylbutan-1-amine;dodecane-1-thiol;ethanol?
The IUPAC name of butan-1-amine;N-butylbutan-1-amine;dodecane-1-thiol;ethanol (CID 174413280) is butan-1-amine;N-butylbutan-1-amine;dodecane-1-thiol;ethanol.
What is the SMILES notation for butan-1-amine;N-butylbutan-1-amine;dodecane-1-thiol;ethanol?
The canonical SMILES for butan-1-amine;N-butylbutan-1-amine;dodecane-1-thiol;ethanol is CCCCCCCCCCCCS.CCCCN.CCCCNCCCC.CCO.
What is the InChIKey of butan-1-amine;N-butylbutan-1-amine;dodecane-1-thiol;ethanol?
The InChIKey is ZPWQCBOXJTUBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S.C8H19N.C4H11N.C2H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-5-7-9-8-6-4-2;1-2-3-4-5;1-2-3/h13H,2-12H2,1H3;9H,3-8H2,1-2H3;2-5H2,1H3;3H,2H2,1H3.
What are the key properties of butan-1-amine;N-butylbutan-1-amine;dodecane-1-thiol;ethanol?
butan-1-amine;N-butylbutan-1-amine;dodecane-1-thiol;ethanol has a molecular weight of 450.86 g/mol, XLogP of 7.76, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;N-butylbutan-1-amine;dodecane-1-thiol;ethanol is sourced from PubChem (CID 174413280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).