[(1S,2S,3S,4R)-3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol

C25H47NO2 — CID 21121487

IUPAC[(1S,2S,3S,4R)-3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
SMILESCCCCCCCCCCCCCCCCN[C@@]1(CO)[C@H]2C=C[C@H](C2)[C@@H]1CO
InChIInChI=1S/C25H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-25(21-28)23-17-16-22(19-23)24(25)20-27/h16-17,22-24,26-28H,2-15,18-21H2,1H3/t22-,23+,24+,25+/m1/s1
InChIKeyNSNLDLQHRDSEJN-ROHNOIKCSA-N
MW393.66 g/mol
LogP5.60
Rot. Bonds18

About [(1S,2S,3S,4R)-3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol

[(1S,2S,3S,4R)-3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol (PubChem CID 21121487) has the molecular formula C25H47NO2 and a molecular weight of 393.66 g/mol. Its IUPAC name is [(1S,2S,3S,4R)-3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol.

Molecular Properties

Compound Name[(1S,2S,3S,4R)-3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
PubChem CID21121487
Molecular FormulaC25H47NO2
Molecular Weight393.66 g/mol
Exact Mass393.36
IUPAC Name[(1S,2S,3S,4R)-3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
SMILESCCCCCCCCCCCCCCCCN[C@@]1(CO)[C@H]2C=C[C@H](C2)[C@@H]1CO
InChIInChI=1S/C25H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-25(21-28)23-17-16-22(19-23)24(25)20-27/h16-17,22-24,26-28H,2-15,18-21H2,1H3/t22-,23+,24+,25+/m1/s1
InChIKeyNSNLDLQHRDSEJN-ROHNOIKCSA-N
XLogP5.60
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.66
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hexadecylamino-2-hydroxymethylnorbornene
CID 131822
[(1R,2R,3S,4S)-3-(methylamino)-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 12076012
[(1S,2R,3S,4R)-3-(methylamino)-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 13510370
[3-(Hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 14828004
2-(2-Bicyclo[2.2.1]hept-5-enylmethylamino)hexan-1-ol
CID 20649894
[3-(Methylamino)-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 13510369
[(1S,2S,3R,4R)-3-(methylamino)-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 13510371
[(1S,2S,4S)-2-(hexadecylamino)-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 14827992
CID 14827993
CID 14827993
[(1R,2R,3R,4S)-3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 14828007
[(1R,2R,4R)-2-(2-methylpropylamino)-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 15173138
[(1R,2R,4R)-2-(prop-2-enylamino)-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 15173139

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R)-3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The IUPAC name of [(1S,2S,3S,4R)-3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol (CID 21121487) is [(1S,2S,3S,4R)-3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol.
What is the SMILES notation for [(1S,2S,3S,4R)-3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The canonical SMILES for [(1S,2S,3S,4R)-3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol is CCCCCCCCCCCCCCCCN[C@@]1(CO)[C@H]2C=C[C@H](C2)[C@@H]1CO.
What is the InChIKey of [(1S,2S,3S,4R)-3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The InChIKey is NSNLDLQHRDSEJN-ROHNOIKCSA-N. The full InChI is InChI=1S/C25H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-25(21-28)23-17-16-22(19-23)24(25)20-27/h16-17,22-24,26-28H,2-15,18-21H2,1H3/t22-,23+,24+,25+/m1/s1.
What are the key properties of [(1S,2S,3S,4R)-3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol?
[(1S,2S,3S,4R)-3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol has a molecular weight of 393.66 g/mol, XLogP of 5.60, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R)-3-(hexadecylamino)-3-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol is sourced from PubChem (CID 21121487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).