[5-(3-azidopropylamino)-1-methoxy-1,5-dioxopentan-2-yl]azanium chloride

C9H18ClN5O3 — CID 90010411

IUPAC[5-(3-azidopropylamino)-1-methoxy-1,5-dioxopentan-2-yl]azanium chloride
SMILESCOC(=O)C([NH3+])CCC(=O)NCCCN=[N+]=[N-].[Cl-]
InChIInChI=1S/C9H17N5O3.ClH/c1-17-9(16)7(10)3-4-8(15)12-5-2-6-13-14-11;/h7H,2-6,10H2,1H3,(H,12,15);1H
InChIKeyBAALDBCUCRMZGM-UHFFFAOYSA-N
MW279.73 g/mol
LogP-3.63
Rot. Bonds8

About [5-(3-azidopropylamino)-1-methoxy-1,5-dioxopentan-2-yl]azanium chloride

[5-(3-azidopropylamino)-1-methoxy-1,5-dioxopentan-2-yl]azanium chloride (PubChem CID 90010411) has the molecular formula C9H18ClN5O3 and a molecular weight of 279.73 g/mol. Its IUPAC name is [5-(3-azidopropylamino)-1-methoxy-1,5-dioxopentan-2-yl]azanium chloride.

Molecular Properties

Compound Name[5-(3-azidopropylamino)-1-methoxy-1,5-dioxopentan-2-yl]azanium chloride
PubChem CID90010411
Molecular FormulaC9H18ClN5O3
Molecular Weight279.73 g/mol
Exact Mass279.11
IUPAC Name[5-(3-azidopropylamino)-1-methoxy-1,5-dioxopentan-2-yl]azanium chloride
SMILESCOC(=O)C([NH3+])CCC(=O)NCCCN=[N+]=[N-].[Cl-]
InChIInChI=1S/C9H17N5O3.ClH/c1-17-9(16)7(10)3-4-8(15)12-5-2-6-13-14-11;/h7H,2-6,10H2,1H3,(H,12,15);1H
InChIKeyBAALDBCUCRMZGM-UHFFFAOYSA-N
XLogP-3.63
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 5-3.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-azidopropyl)-2-methylpropanamide
CID 61343977
methyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate
CID 118655343
N-(4-azidobutyl)-3-methylbutanamide
CID 106386682
N-(4-azidobutyl)hexanamide
CID 106386708
N-(3-aminopropyl)-6-azidohexanamide
CID 151488540
tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate
CID 121333119
N-(4-azidobutyl)heptanamide
CID 106386394
N-(4-azidobutyl)-4-ethoxybutanamide
CID 106386746
N-(3-azidopropyl)-3,5,5-trimethylhexanamide
CID 61344869
[1,5-dioxo-1,5-bis(tetradecylamino)pentan-2-yl]azanium
CID 59935078
dimethyl (2R,3S)-2,3-bis(2-azidoethyl)butanedioate
CID 59749614
N-(3-azidopropyl)-3-(4-methylphenyl)propanamide
CID 62503312

Frequently Asked Questions

What is the IUPAC name of [5-(3-azidopropylamino)-1-methoxy-1,5-dioxopentan-2-yl]azanium chloride?
The IUPAC name of [5-(3-azidopropylamino)-1-methoxy-1,5-dioxopentan-2-yl]azanium chloride (CID 90010411) is [5-(3-azidopropylamino)-1-methoxy-1,5-dioxopentan-2-yl]azanium chloride.
What is the SMILES notation for [5-(3-azidopropylamino)-1-methoxy-1,5-dioxopentan-2-yl]azanium chloride?
The canonical SMILES for [5-(3-azidopropylamino)-1-methoxy-1,5-dioxopentan-2-yl]azanium chloride is COC(=O)C([NH3+])CCC(=O)NCCCN=[N+]=[N-].[Cl-].
What is the InChIKey of [5-(3-azidopropylamino)-1-methoxy-1,5-dioxopentan-2-yl]azanium chloride?
The InChIKey is BAALDBCUCRMZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O3.ClH/c1-17-9(16)7(10)3-4-8(15)12-5-2-6-13-14-11;/h7H,2-6,10H2,1H3,(H,12,15);1H.
What are the key properties of [5-(3-azidopropylamino)-1-methoxy-1,5-dioxopentan-2-yl]azanium chloride?
[5-(3-azidopropylamino)-1-methoxy-1,5-dioxopentan-2-yl]azanium chloride has a molecular weight of 279.73 g/mol, XLogP of -3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-azidopropylamino)-1-methoxy-1,5-dioxopentan-2-yl]azanium chloride is sourced from PubChem (CID 90010411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).