(hexadecylamino)-(hexylamino)methanedithiol

C23H50N2S2 — CID 176812583

IUPAC(hexadecylamino)-(hexylamino)methanedithiol
SMILESCCCCCCCCCCCCCCCCNC(S)(S)NCCCCCC
InChIInChI=1S/C23H50N2S2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-25-23(26,27)24-21-19-8-6-4-2/h24-27H,3-22H2,1-2H3
InChIKeyDZXVEFJGVJEBGZ-UHFFFAOYSA-N
MW418.80 g/mol
LogP7.70
Rot. Bonds22

About (hexadecylamino)-(hexylamino)methanedithiol

(hexadecylamino)-(hexylamino)methanedithiol (PubChem CID 176812583) has the molecular formula C23H50N2S2 and a molecular weight of 418.80 g/mol. Its IUPAC name is (hexadecylamino)-(hexylamino)methanedithiol.

Molecular Properties

Compound Name(hexadecylamino)-(hexylamino)methanedithiol
PubChem CID176812583
Molecular FormulaC23H50N2S2
Molecular Weight418.80 g/mol
Exact Mass418.34
IUPAC Name(hexadecylamino)-(hexylamino)methanedithiol
SMILESCCCCCCCCCCCCCCCCNC(S)(S)NCCCCCC
InChIInChI=1S/C23H50N2S2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-25-23(26,27)24-21-19-8-6-4-2/h24-27H,3-22H2,1-2H3
InChIKeyDZXVEFJGVJEBGZ-UHFFFAOYSA-N
XLogP7.70
TPSA24.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.80
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(trifluoromethyl)hexadecan-1-amine
CID 158402254
N-tert-butylnonadecan-1-amine
CID 87846739
N-(1,1,2,2,2-pentafluoroethyl)dodecan-1-amine
CID 175131707
1-(dodecylamino)ethane-1,1-diol
CID 23198053
N-(tribromomethyl)hexadecan-1-amine
CID 175543553
N-tert-butyltetradecan-1-amine;hydrochloride
CID 173037604
N-(2-methylbutan-2-yl)hexadecan-1-amine
CID 20511004
1,1-bis(octylamino)ethanol
CID 87347011
N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)octan-1-amine
CID 90695405
N-(1-chloro-2-methylpropan-2-yl)hexan-1-amine
CID 65026682
N-(2,4,4-trimethylpentan-2-yl)nonan-1-amine
CID 4618605
N-heptyl-5-methylnonan-5-amine
CID 126560493

Frequently Asked Questions

What is the IUPAC name of (hexadecylamino)-(hexylamino)methanedithiol?
The IUPAC name of (hexadecylamino)-(hexylamino)methanedithiol (CID 176812583) is (hexadecylamino)-(hexylamino)methanedithiol.
What is the SMILES notation for (hexadecylamino)-(hexylamino)methanedithiol?
The canonical SMILES for (hexadecylamino)-(hexylamino)methanedithiol is CCCCCCCCCCCCCCCCNC(S)(S)NCCCCCC.
What is the InChIKey of (hexadecylamino)-(hexylamino)methanedithiol?
The InChIKey is DZXVEFJGVJEBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H50N2S2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-25-23(26,27)24-21-19-8-6-4-2/h24-27H,3-22H2,1-2H3.
What are the key properties of (hexadecylamino)-(hexylamino)methanedithiol?
(hexadecylamino)-(hexylamino)methanedithiol has a molecular weight of 418.80 g/mol, XLogP of 7.70, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (hexadecylamino)-(hexylamino)methanedithiol is sourced from PubChem (CID 176812583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).