2-(dodecylamino)-6-isothiocyanatohexanoic acid

C19H36N2O2S — CID 169308286

IUPAC2-(dodecylamino)-6-isothiocyanatohexanoic acid
SMILESCCCCCCCCCCCCNC(CCCCN=C=S)C(=O)O
InChIInChI=1S/C19H36N2O2S/c1-2-3-4-5-6-7-8-9-10-12-16-21-18(19(22)23)14-11-13-15-20-17-24/h18,21H,2-16H2,1H3,(H,22,23)
InChIKeyYTPHDVLUJXBURW-UHFFFAOYSA-N
MW356.58 g/mol
LogP5.22
Rot. Bonds18

About 2-(dodecylamino)-6-isothiocyanatohexanoic acid

2-(dodecylamino)-6-isothiocyanatohexanoic acid (PubChem CID 169308286) has the molecular formula C19H36N2O2S and a molecular weight of 356.58 g/mol. Its IUPAC name is 2-(dodecylamino)-6-isothiocyanatohexanoic acid.

Molecular Properties

Compound Name2-(dodecylamino)-6-isothiocyanatohexanoic acid
PubChem CID169308286
Molecular FormulaC19H36N2O2S
Molecular Weight356.58 g/mol
Exact Mass356.25
IUPAC Name2-(dodecylamino)-6-isothiocyanatohexanoic acid
SMILESCCCCCCCCCCCCNC(CCCCN=C=S)C(=O)O
InChIInChI=1S/C19H36N2O2S/c1-2-3-4-5-6-7-8-9-10-12-16-21-18(19(22)23)14-11-13-15-20-17-24/h18,21H,2-16H2,1H3,(H,22,23)
InChIKeyYTPHDVLUJXBURW-UHFFFAOYSA-N
XLogP5.22
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.58
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(pentylamino)octanoic acid
CID 129188286
6-isothiocyanato-2-(tridecan-2-ylamino)hexanoic acid
CID 169308291
2-(dodecylamino)hexanoic acid
CID 139637216
6-isothiocyanato-2-(tetradecanoylamino)hexanoic acid
CID 169290786
2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
CID 86120299
5-(diaminomethylideneamino)-2-(hexylamino)pentanoic acid
CID 19382481
2-(propylamino)tetradecanoic acid
CID 54527307
(2S)-2-(6-carboxyhexylamino)decanoic acid
CID 124673847
6-amino-2-(hexylamino)hexanoic acid
CID 87424914
(2S)-6-amino-2-(octylamino)hexanoic acid
CID 88516426
2-(2-azidoethylamino)octanoic acid
CID 66190006
(2S)-5-(diaminomethylideneamino)-2-(pentylamino)pentanoic acid
CID 87921702

Frequently Asked Questions

What is the IUPAC name of 2-(dodecylamino)-6-isothiocyanatohexanoic acid?
The IUPAC name of 2-(dodecylamino)-6-isothiocyanatohexanoic acid (CID 169308286) is 2-(dodecylamino)-6-isothiocyanatohexanoic acid.
What is the SMILES notation for 2-(dodecylamino)-6-isothiocyanatohexanoic acid?
The canonical SMILES for 2-(dodecylamino)-6-isothiocyanatohexanoic acid is CCCCCCCCCCCCNC(CCCCN=C=S)C(=O)O.
What is the InChIKey of 2-(dodecylamino)-6-isothiocyanatohexanoic acid?
The InChIKey is YTPHDVLUJXBURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O2S/c1-2-3-4-5-6-7-8-9-10-12-16-21-18(19(22)23)14-11-13-15-20-17-24/h18,21H,2-16H2,1H3,(H,22,23).
What are the key properties of 2-(dodecylamino)-6-isothiocyanatohexanoic acid?
2-(dodecylamino)-6-isothiocyanatohexanoic acid has a molecular weight of 356.58 g/mol, XLogP of 5.22, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecylamino)-6-isothiocyanatohexanoic acid is sourced from PubChem (CID 169308286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).