4-azidobutyl-ethyl-methyl-(trideuterio(113C)methyl)azanium

C8H19N4+ — CID 158002927

IUPAC4-azidobutyl-ethyl-methyl-(trideuterio(113C)methyl)azanium
SMILES[2H][13C]([2H])([2H])[N+](C)(CC)CCCCN=[N+]=[N-]
InChIInChI=1S/C8H19N4/c1-4-12(2,3)8-6-5-7-10-11-9/h4-8H2,1-3H3/q+1/i2+1D3
InChIKeyFDYIENGYNMGVBF-JVXUGDAPSA-N
MW175.28 g/mol
LogP2.17
Rot. Bonds7

About 4-azidobutyl-ethyl-methyl-(trideuterio(113C)methyl)azanium

4-azidobutyl-ethyl-methyl-(trideuterio(113C)methyl)azanium (PubChem CID 158002927) has the molecular formula C8H19N4+ and a molecular weight of 175.28 g/mol. Its IUPAC name is 4-azidobutyl-ethyl-methyl-(trideuterio(113C)methyl)azanium.

Molecular Properties

Compound Name4-azidobutyl-ethyl-methyl-(trideuterio(113C)methyl)azanium
PubChem CID158002927
Molecular FormulaC8H19N4+
Molecular Weight175.28 g/mol
Exact Mass175.18
IUPAC Name4-azidobutyl-ethyl-methyl-(trideuterio(113C)methyl)azanium
SMILES[2H][13C]([2H])([2H])[N+](C)(CC)CCCCN=[N+]=[N-]
InChIInChI=1S/C8H19N4/c1-4-12(2,3)8-6-5-7-10-11-9/h4-8H2,1-3H3/q+1/i2+1D3
InChIKeyFDYIENGYNMGVBF-JVXUGDAPSA-N
XLogP2.17
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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_2', 'substructure': 'N/A'}

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Related Compounds

6-azidohexyl(trimethyl)azanium
CID 152532563
1,14-diazidotetradecane
CID 146463967
1-azidotriacontane
CID 71752669
1-azidohexadecane
CID 11230945
1-azidobutane
CID 4563922
1-azidooctane;hydrochloride
CID 175871639
9-azidononan-1-amine
CID 122424851
ethyl-[6-[2-[6-[2-[6-[2-[6-[2-[6-[ethyl(dimethyl)azaniumyl]hexyl-dimethylazaniumyl]ethyl-dimethylazaniumyl]hexyl-dimethylazaniumyl]ethyl-dimethylazaniumyl]hexyl-dimethylazaniumyl]ethyl-dimethylazaniumyl]hexyl-dimethylazaniumyl]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 101017980
6-azido-N-ethylhexan-1-amine
CID 152547134
1-azido-5-ethyl-5-methylheptane
CID 151097241
6-azido-1,1-dideuteriohexan-1-ol
CID 175904391
4-azido-N-butylbutan-1-amine;hydrochloride
CID 25112450

Frequently Asked Questions

What is the IUPAC name of 4-azidobutyl-ethyl-methyl-(trideuterio(113C)methyl)azanium?
The IUPAC name of 4-azidobutyl-ethyl-methyl-(trideuterio(113C)methyl)azanium (CID 158002927) is 4-azidobutyl-ethyl-methyl-(trideuterio(113C)methyl)azanium.
What is the SMILES notation for 4-azidobutyl-ethyl-methyl-(trideuterio(113C)methyl)azanium?
The canonical SMILES for 4-azidobutyl-ethyl-methyl-(trideuterio(113C)methyl)azanium is [2H][13C]([2H])([2H])[N+](C)(CC)CCCCN=[N+]=[N-].
What is the InChIKey of 4-azidobutyl-ethyl-methyl-(trideuterio(113C)methyl)azanium?
The InChIKey is FDYIENGYNMGVBF-JVXUGDAPSA-N. The full InChI is InChI=1S/C8H19N4/c1-4-12(2,3)8-6-5-7-10-11-9/h4-8H2,1-3H3/q+1/i2+1D3.
What are the key properties of 4-azidobutyl-ethyl-methyl-(trideuterio(113C)methyl)azanium?
4-azidobutyl-ethyl-methyl-(trideuterio(113C)methyl)azanium has a molecular weight of 175.28 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azidobutyl-ethyl-methyl-(trideuterio(113C)methyl)azanium is sourced from PubChem (CID 158002927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).