hexadecan-1-amine;2,3,4,5,6-pentahydroxyhexanal

C22H47NO6 — CID 175331920

IUPAChexadecan-1-amine;2,3,4,5,6-pentahydroxyhexanal
SMILESCCCCCCCCCCCCCCCCN.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C16H35N.C6H12O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;7-1-3(9)5(11)6(12)4(10)2-8/h2-17H2,1H3;1,3-6,8-12H,2H2
InChIKeyRVLRGHHSHJSHNR-UHFFFAOYSA-N
MW421.62 g/mol
LogP2.05
Rot. Bonds19

About hexadecan-1-amine;2,3,4,5,6-pentahydroxyhexanal

hexadecan-1-amine;2,3,4,5,6-pentahydroxyhexanal (PubChem CID 175331920) has the molecular formula C22H47NO6 and a molecular weight of 421.62 g/mol. Its IUPAC name is hexadecan-1-amine;2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Namehexadecan-1-amine;2,3,4,5,6-pentahydroxyhexanal
PubChem CID175331920
Molecular FormulaC22H47NO6
Molecular Weight421.62 g/mol
Exact Mass421.34
IUPAC Namehexadecan-1-amine;2,3,4,5,6-pentahydroxyhexanal
SMILESCCCCCCCCCCCCCCCCN.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C16H35N.C6H12O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;7-1-3(9)5(11)6(12)4(10)2-8/h2-17H2,1H3;1,3-6,8-12H,2H2
InChIKeyRVLRGHHSHJSHNR-UHFFFAOYSA-N
XLogP2.05
TPSA144.24 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.62
LogP ≤ 52.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze hexadecan-1-amine;2,3,4,5,6-pentahydroxyhexanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 172817489
dodecane;pentadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol;tetradecane;tridecane
CID 173393072
nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 175934858
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2S,3R,4S,5S)-2,3,4,5,6,7-hexahydroxyheptanal
CID 146272392
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
2,3,4,5,6-pentahydroxyhexanal;hydrobromide
CID 174381497

Frequently Asked Questions

What is the IUPAC name of hexadecan-1-amine;2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of hexadecan-1-amine;2,3,4,5,6-pentahydroxyhexanal (CID 175331920) is hexadecan-1-amine;2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for hexadecan-1-amine;2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for hexadecan-1-amine;2,3,4,5,6-pentahydroxyhexanal is CCCCCCCCCCCCCCCCN.O=CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of hexadecan-1-amine;2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is RVLRGHHSHJSHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N.C6H12O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;7-1-3(9)5(11)6(12)4(10)2-8/h2-17H2,1H3;1,3-6,8-12H,2H2.
What are the key properties of hexadecan-1-amine;2,3,4,5,6-pentahydroxyhexanal?
hexadecan-1-amine;2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 421.62 g/mol, XLogP of 2.05, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-1-amine;2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 175331920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).