3-(5-azidopentanoylamino)propyl methanesulfonate

C9H18N4O4S — CID 129036756

IUPAC3-(5-azidopentanoylamino)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCNC(=O)CCCCN=[N+]=[N-]
InChIInChI=1S/C9H18N4O4S/c1-18(15,16)17-8-4-6-11-9(14)5-2-3-7-12-13-10/h2-8H2,1H3,(H,11,14)
InChIKeyVLJKFHLTHCJDCR-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.95
Rot. Bonds10

About 3-(5-azidopentanoylamino)propyl methanesulfonate

3-(5-azidopentanoylamino)propyl methanesulfonate (PubChem CID 129036756) has the molecular formula C9H18N4O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-(5-azidopentanoylamino)propyl methanesulfonate.

Molecular Properties

Compound Name3-(5-azidopentanoylamino)propyl methanesulfonate
PubChem CID129036756
Molecular FormulaC9H18N4O4S
Molecular Weight278.33 g/mol
Exact Mass278.10
IUPAC Name3-(5-azidopentanoylamino)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCNC(=O)CCCCN=[N+]=[N-]
InChIInChI=1S/C9H18N4O4S/c1-18(15,16)17-8-4-6-11-9(14)5-2-3-7-12-13-10/h2-8H2,1H3,(H,11,14)
InChIKeyVLJKFHLTHCJDCR-UHFFFAOYSA-N
XLogP0.95
TPSA121.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-azidobutyl)hexanamide
CID 106386708
N-(4-azidobutyl)heptanamide
CID 106386394
N-(4-azidobutyl)-4-ethoxybutanamide
CID 106386746
N-(3-aminopropyl)-6-azidohexanamide
CID 151488540
5-(6-azidohexylamino)-5-oxopentanoic acid
CID 58992347
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-azidohexanamide
CID 171532583
tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate
CID 121333119
5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid
CID 118129737
18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide
CID 175974190
N-[2-(2-azidoethoxy)ethyl]hexadecanamide
CID 141376233
6-azido-N-methylhexanamide
CID 130188396
(9Z,12Z)-N-(6-azidohexyl)octadeca-9,12-dienamide
CID 53251543

Frequently Asked Questions

What is the IUPAC name of 3-(5-azidopentanoylamino)propyl methanesulfonate?
The IUPAC name of 3-(5-azidopentanoylamino)propyl methanesulfonate (CID 129036756) is 3-(5-azidopentanoylamino)propyl methanesulfonate.
What is the SMILES notation for 3-(5-azidopentanoylamino)propyl methanesulfonate?
The canonical SMILES for 3-(5-azidopentanoylamino)propyl methanesulfonate is CS(=O)(=O)OCCCNC(=O)CCCCN=[N+]=[N-].
What is the InChIKey of 3-(5-azidopentanoylamino)propyl methanesulfonate?
The InChIKey is VLJKFHLTHCJDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O4S/c1-18(15,16)17-8-4-6-11-9(14)5-2-3-7-12-13-10/h2-8H2,1H3,(H,11,14).
What are the key properties of 3-(5-azidopentanoylamino)propyl methanesulfonate?
3-(5-azidopentanoylamino)propyl methanesulfonate has a molecular weight of 278.33 g/mol, XLogP of 0.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-azidopentanoylamino)propyl methanesulfonate is sourced from PubChem (CID 129036756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).