2-amino-2-(16-amino-8-methylidenehexadecyl)propane-1,3-diol

C20H42N2O2 — CID 123461277

IUPAC2-amino-2-(16-amino-8-methylidenehexadecyl)propane-1,3-diol
SMILESC=C(CCCCCCCCN)CCCCCCCC(N)(CO)CO
InChIInChI=1S/C20H42N2O2/c1-19(13-9-5-2-3-8-12-16-21)14-10-6-4-7-11-15-20(22,17-23)18-24/h23-24H,1-18,21-22H2
InChIKeyYZBHTVYUZJXFSH-UHFFFAOYSA-N
MW342.57 g/mol
LogP3.64
Rot. Bonds18

About 2-amino-2-(16-amino-8-methylidenehexadecyl)propane-1,3-diol

2-amino-2-(16-amino-8-methylidenehexadecyl)propane-1,3-diol (PubChem CID 123461277) has the molecular formula C20H42N2O2 and a molecular weight of 342.57 g/mol. Its IUPAC name is 2-amino-2-(16-amino-8-methylidenehexadecyl)propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-(16-amino-8-methylidenehexadecyl)propane-1,3-diol
PubChem CID123461277
Molecular FormulaC20H42N2O2
Molecular Weight342.57 g/mol
Exact Mass342.32
IUPAC Name2-amino-2-(16-amino-8-methylidenehexadecyl)propane-1,3-diol
SMILESC=C(CCCCCCCCN)CCCCCCCC(N)(CO)CO
InChIInChI=1S/C20H42N2O2/c1-19(13-9-5-2-3-8-12-16-21)14-10-6-4-7-11-15-20(22,17-23)18-24/h23-24H,1-18,21-22H2
InChIKeyYZBHTVYUZJXFSH-UHFFFAOYSA-N
XLogP3.64
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.57
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

Erythro-1,3-dihydroxy-2-amino-cis-13,14-methylene-eicosane
CID 129669178
2-Amino-2-(15-fluoro-8-methylidenepentadecyl)propane-1,3-diol
CID 123221513
2-Amino-2-(fluoromethyl)-10-methylideneoctadecan-1-ol
CID 123660766
2-Amino-14-methylideneicosane-1,3-diol
CID 88039068
2-Amino-2-(16-aminohexadecyl)propane-1,3-diol
CID 89415252
2-Amino-2-(8-methylidenetetradecyl)propane-1,3-diol
CID 123300351
2-(9-Amino-10-methyl-2,3,6-trimethylideneundec-10-enyl)propane-1,3-diol
CID 137457045
2-Amino-2-(hydroxymethyl)-10-methylideneoctadecane-1,18-diol
CID 144535643
2-Amino-2-(4-methylpent-4-enyl)propane-1,3-diol
CID 142999968

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(16-amino-8-methylidenehexadecyl)propane-1,3-diol?
The IUPAC name of 2-amino-2-(16-amino-8-methylidenehexadecyl)propane-1,3-diol (CID 123461277) is 2-amino-2-(16-amino-8-methylidenehexadecyl)propane-1,3-diol.
What is the SMILES notation for 2-amino-2-(16-amino-8-methylidenehexadecyl)propane-1,3-diol?
The canonical SMILES for 2-amino-2-(16-amino-8-methylidenehexadecyl)propane-1,3-diol is C=C(CCCCCCCCN)CCCCCCCC(N)(CO)CO.
What is the InChIKey of 2-amino-2-(16-amino-8-methylidenehexadecyl)propane-1,3-diol?
The InChIKey is YZBHTVYUZJXFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N2O2/c1-19(13-9-5-2-3-8-12-16-21)14-10-6-4-7-11-15-20(22,17-23)18-24/h23-24H,1-18,21-22H2.
What are the key properties of 2-amino-2-(16-amino-8-methylidenehexadecyl)propane-1,3-diol?
2-amino-2-(16-amino-8-methylidenehexadecyl)propane-1,3-diol has a molecular weight of 342.57 g/mol, XLogP of 3.64, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(16-amino-8-methylidenehexadecyl)propane-1,3-diol is sourced from PubChem (CID 123461277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).