N,N,N',N'-tetrabutylpentane-1,5-diamine oxide

C21H46N2O2 — CID 102443928

IUPACN,N,N',N'-tetrabutylpentane-1,5-diamine oxide
SMILESCCCC[N+]([O-])(CCCC)CCCCC[N+]([O-])(CCCC)CCCC
InChIInChI=1S/C21H46N2O2/c1-5-9-16-22(24,17-10-6-2)20-14-13-15-21-23(25,18-11-7-3)19-12-8-4/h5-21H2,1-4H3
InChIKeyZZGXTUIECBAGHT-UHFFFAOYSA-N
MW358.61 g/mol
LogP5.99
Rot. Bonds18

About N,N,N',N'-tetrabutylpentane-1,5-diamine oxide

N,N,N',N'-tetrabutylpentane-1,5-diamine oxide (PubChem CID 102443928) has the molecular formula C21H46N2O2 and a molecular weight of 358.61 g/mol. Its IUPAC name is N,N,N',N'-tetrabutylpentane-1,5-diamine oxide.

Molecular Properties

Compound NameN,N,N',N'-tetrabutylpentane-1,5-diamine oxide
PubChem CID102443928
Molecular FormulaC21H46N2O2
Molecular Weight358.61 g/mol
Exact Mass358.36
IUPAC NameN,N,N',N'-tetrabutylpentane-1,5-diamine oxide
SMILESCCCC[N+]([O-])(CCCC)CCCCC[N+]([O-])(CCCC)CCCC
InChIInChI=1S/C21H46N2O2/c1-5-9-16-22(24,17-10-6-2)20-14-13-15-21-23(25,18-11-7-3)19-12-8-4/h5-21H2,1-4H3
InChIKeyZZGXTUIECBAGHT-UHFFFAOYSA-N
XLogP5.99
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N,N,N',N'-tetrabutyldecane-1,10-diamine oxide
CID 102443929
N,N-diethylpentadecan-1-amine oxide
CID 19001167
N-(2-hydroxyethyl)-N-tetradecyltetradecan-1-amine oxide;dihydrate
CID 87317132
N,N-bis(2-chloroethyl)pentan-1-amine oxide
CID 24840966
tributyl(hexadecyl)azanium
CID 3083031
dibutyl(diheptyl)azanium
CID 87534229
tributyl(heptyl)azanium
CID 5003685
tributyl(triacontyl)azanium
CID 153322884
methanolate;tetraoctadecylazanium
CID 118496567
tributyl(dodecyl)azanium bromide
CID 19858509
tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide
CID 15376281
butyl-heptyl-hexyl-pentylazanium iodide
CID 71382087

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetrabutylpentane-1,5-diamine oxide?
The IUPAC name of N,N,N',N'-tetrabutylpentane-1,5-diamine oxide (CID 102443928) is N,N,N',N'-tetrabutylpentane-1,5-diamine oxide.
What is the SMILES notation for N,N,N',N'-tetrabutylpentane-1,5-diamine oxide?
The canonical SMILES for N,N,N',N'-tetrabutylpentane-1,5-diamine oxide is CCCC[N+]([O-])(CCCC)CCCCC[N+]([O-])(CCCC)CCCC.
What is the InChIKey of N,N,N',N'-tetrabutylpentane-1,5-diamine oxide?
The InChIKey is ZZGXTUIECBAGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N2O2/c1-5-9-16-22(24,17-10-6-2)20-14-13-15-21-23(25,18-11-7-3)19-12-8-4/h5-21H2,1-4H3.
What are the key properties of N,N,N',N'-tetrabutylpentane-1,5-diamine oxide?
N,N,N',N'-tetrabutylpentane-1,5-diamine oxide has a molecular weight of 358.61 g/mol, XLogP of 5.99, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrabutylpentane-1,5-diamine oxide is sourced from PubChem (CID 102443928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).