2-(heptadeca-4,6-diynoylamino)ethyl hydrogen sulfate

C19H31NO5S — CID 138609312

IUPAC2-(heptadeca-4,6-diynoylamino)ethyl hydrogen sulfate
SMILESCCCCCCCCCCC#CC#CCCC(=O)NCCOS(=O)(=O)O
InChIInChI=1S/C19H31NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)20-17-18-25-26(22,23)24/h2-10,15-18H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyLRZAFRMRMKXHCD-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.24
Rot. Bonds14

About 2-(heptadeca-4,6-diynoylamino)ethyl hydrogen sulfate

2-(heptadeca-4,6-diynoylamino)ethyl hydrogen sulfate (PubChem CID 138609312) has the molecular formula C19H31NO5S and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-(heptadeca-4,6-diynoylamino)ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-(heptadeca-4,6-diynoylamino)ethyl hydrogen sulfate
PubChem CID138609312
Molecular FormulaC19H31NO5S
Molecular Weight385.53 g/mol
Exact Mass385.19
IUPAC Name2-(heptadeca-4,6-diynoylamino)ethyl hydrogen sulfate
SMILESCCCCCCCCCCC#CC#CCCC(=O)NCCOS(=O)(=O)O
InChIInChI=1S/C19H31NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)20-17-18-25-26(22,23)24/h2-10,15-18H2,1H3,(H,20,21)(H,22,23,24)
InChIKeyLRZAFRMRMKXHCD-UHFFFAOYSA-N
XLogP3.24
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(decanoylamino)ethyl hydrogen sulfate
CID 13257981
CID 170842909
CID 170842909
N,N'-di(tetradecyl)docosa-10,12-diynediamide
CID 146309118
[4-(decylamino)-4-oxobutyl] hydrogen sulfate
CID 10881849
N,N'-didecyldodeca-5,7-diynediamide
CID 88921625
2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]ethyl hydrogen sulfate
CID 165390328
N-[2-(2-methoxyethoxy)ethyl]pentacosa-10,12-diynamide
CID 59079215
N-(3-hydroxypropyl)hexacosa-10,12-diynamide
CID 71323360
N-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide
CID 141224382
12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate
CID 102402143
12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate
CID 102402136
docosa-4,6-diynoic acid
CID 155657987

Frequently Asked Questions

What is the IUPAC name of 2-(heptadeca-4,6-diynoylamino)ethyl hydrogen sulfate?
The IUPAC name of 2-(heptadeca-4,6-diynoylamino)ethyl hydrogen sulfate (CID 138609312) is 2-(heptadeca-4,6-diynoylamino)ethyl hydrogen sulfate.
What is the SMILES notation for 2-(heptadeca-4,6-diynoylamino)ethyl hydrogen sulfate?
The canonical SMILES for 2-(heptadeca-4,6-diynoylamino)ethyl hydrogen sulfate is CCCCCCCCCCC#CC#CCCC(=O)NCCOS(=O)(=O)O.
What is the InChIKey of 2-(heptadeca-4,6-diynoylamino)ethyl hydrogen sulfate?
The InChIKey is LRZAFRMRMKXHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)20-17-18-25-26(22,23)24/h2-10,15-18H2,1H3,(H,20,21)(H,22,23,24).
What are the key properties of 2-(heptadeca-4,6-diynoylamino)ethyl hydrogen sulfate?
2-(heptadeca-4,6-diynoylamino)ethyl hydrogen sulfate has a molecular weight of 385.53 g/mol, XLogP of 3.24, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptadeca-4,6-diynoylamino)ethyl hydrogen sulfate is sourced from PubChem (CID 138609312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).