4-(icosylamino)-2-(nonadecylamino)butane-1,3-diol

C43H90N2O2 — CID 88682838

IUPAC4-(icosylamino)-2-(nonadecylamino)butane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCCCNCC(O)C(CO)NCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H90N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-44-40-43(47)42(41-46)45-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h42-47H,3-41H2,1-2H3
InChIKeyNSYFKVDZZWUXTM-UHFFFAOYSA-N
MW667.21 g/mol
LogP12.58
Rot. Bonds42

About 4-(icosylamino)-2-(nonadecylamino)butane-1,3-diol

4-(icosylamino)-2-(nonadecylamino)butane-1,3-diol (PubChem CID 88682838) has the molecular formula C43H90N2O2 and a molecular weight of 667.21 g/mol. Its IUPAC name is 4-(icosylamino)-2-(nonadecylamino)butane-1,3-diol.

Molecular Properties

Compound Name4-(icosylamino)-2-(nonadecylamino)butane-1,3-diol
PubChem CID88682838
Molecular FormulaC43H90N2O2
Molecular Weight667.21 g/mol
Exact Mass666.70
IUPAC Name4-(icosylamino)-2-(nonadecylamino)butane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCCCNCC(O)C(CO)NCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H90N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-44-40-43(47)42(41-46)45-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h42-47H,3-41H2,1-2H3
InChIKeyNSYFKVDZZWUXTM-UHFFFAOYSA-N
XLogP12.58
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.21
LogP ≤ 512.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol
CID 159342301
(2R,3R,4R,5R)-6-(tetradecylamino)hexane-1,2,3,4,5-pentol
CID 154326806
(2R)-3-(dodecylamino)propane-1,2-diol
CID 98095014
(2S)-3-(dodecylamino)propane-1,2-diol
CID 98095013
(2S)-3-methyl-2-(octylamino)butan-1-ol
CID 79248963
2-(octadec-9-enylamino)octadecane-1,3-diol
CID 54316909
2-(pentacosylamino)ethane-1,1-diol
CID 87068456
2-(hexadecylamino)ethane-1,1-diol
CID 87604065
3-(heptylamino)-2-methylpropan-1-ol
CID 65031965
(2R,3R)-1-(hexadecylamino)pent-4-ene-2,3-diol
CID 127036661
[2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium
CID 78225533
2-(octadecylamino)ethane-1,1-diol;hydrate
CID 173098579

Frequently Asked Questions

What is the IUPAC name of 4-(icosylamino)-2-(nonadecylamino)butane-1,3-diol?
The IUPAC name of 4-(icosylamino)-2-(nonadecylamino)butane-1,3-diol (CID 88682838) is 4-(icosylamino)-2-(nonadecylamino)butane-1,3-diol.
What is the SMILES notation for 4-(icosylamino)-2-(nonadecylamino)butane-1,3-diol?
The canonical SMILES for 4-(icosylamino)-2-(nonadecylamino)butane-1,3-diol is CCCCCCCCCCCCCCCCCCCCNCC(O)C(CO)NCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 4-(icosylamino)-2-(nonadecylamino)butane-1,3-diol?
The InChIKey is NSYFKVDZZWUXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H90N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-44-40-43(47)42(41-46)45-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h42-47H,3-41H2,1-2H3.
What are the key properties of 4-(icosylamino)-2-(nonadecylamino)butane-1,3-diol?
4-(icosylamino)-2-(nonadecylamino)butane-1,3-diol has a molecular weight of 667.21 g/mol, XLogP of 12.58, 42 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(icosylamino)-2-(nonadecylamino)butane-1,3-diol is sourced from PubChem (CID 88682838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).