2-butoxy-4-(dibutylamino)benzenediazonium hexafluorophosphate

C18H30F6N3OP — CID 19760814

IUPAC2-butoxy-4-(dibutylamino)benzenediazonium hexafluorophosphate
SMILESCCCCOc1cc(N(CCCC)CCCC)ccc1[N+]#N.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C18H30N3O.F6P/c1-4-7-12-21(13-8-5-2)16-10-11-17(20-19)18(15-16)22-14-9-6-3;1-7(2,3,4,5)6/h10-11,15H,4-9,12-14H2,1-3H3;/q+1;-1
InChIKeyIONZAIMRJCLMNP-UHFFFAOYSA-N
MW449.42 g/mol
LogP9.14
Rot. Bonds11

About 2-butoxy-4-(dibutylamino)benzenediazonium hexafluorophosphate

2-butoxy-4-(dibutylamino)benzenediazonium hexafluorophosphate (PubChem CID 19760814) has the molecular formula C18H30F6N3OP and a molecular weight of 449.42 g/mol. Its IUPAC name is 2-butoxy-4-(dibutylamino)benzenediazonium hexafluorophosphate.

Molecular Properties

Compound Name2-butoxy-4-(dibutylamino)benzenediazonium hexafluorophosphate
PubChem CID19760814
Molecular FormulaC18H30F6N3OP
Molecular Weight449.42 g/mol
Exact Mass449.20
IUPAC Name2-butoxy-4-(dibutylamino)benzenediazonium hexafluorophosphate
SMILESCCCCOc1cc(N(CCCC)CCCC)ccc1[N+]#N.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C18H30N3O.F6P/c1-4-7-12-21(13-8-5-2)16-10-11-17(20-19)18(15-16)22-14-9-6-3;1-7(2,3,4,5)6/h10-11,15H,4-9,12-14H2,1-3H3;/q+1;-1
InChIKeyIONZAIMRJCLMNP-UHFFFAOYSA-N
XLogP9.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-hexoxy-4-(N-hexyl-4-methylanilino)benzenediazonium
CID 15333537
2,5-dibutoxy-4-(2-chlorophenyl)sulfanylbenzenediazonium hexafluorophosphate
CID 18987035
tris[4-(dibutylamino)phenyl]azanium hexafluorophosphate
CID 172867632
(E)-2,3-bis[[4-(dibutylamino)-2-pentoxyphenyl]methylideneamino]but-2-enedinitrile
CID 102203350
2-butoxy-N,N-dibutyl-5-tert-butylaniline
CID 71406023
1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine
CID 58480980
4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
CID 11392366
2-butoxy-4-fluoro-1-isocyanobenzene
CID 167417934
N'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 62649946
N,N-dibutyl-4-fluoroaniline
CID 15399711
4-(dibutylamino)pyridine-2-carbonitrile
CID 62924779
3-(dibutylamino)cyclohepta-2,4,6-trien-1-one
CID 21321486

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-(dibutylamino)benzenediazonium hexafluorophosphate?
The IUPAC name of 2-butoxy-4-(dibutylamino)benzenediazonium hexafluorophosphate (CID 19760814) is 2-butoxy-4-(dibutylamino)benzenediazonium hexafluorophosphate.
What is the SMILES notation for 2-butoxy-4-(dibutylamino)benzenediazonium hexafluorophosphate?
The canonical SMILES for 2-butoxy-4-(dibutylamino)benzenediazonium hexafluorophosphate is CCCCOc1cc(N(CCCC)CCCC)ccc1[N+]#N.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 2-butoxy-4-(dibutylamino)benzenediazonium hexafluorophosphate?
The InChIKey is IONZAIMRJCLMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N3O.F6P/c1-4-7-12-21(13-8-5-2)16-10-11-17(20-19)18(15-16)22-14-9-6-3;1-7(2,3,4,5)6/h10-11,15H,4-9,12-14H2,1-3H3;/q+1;-1.
What are the key properties of 2-butoxy-4-(dibutylamino)benzenediazonium hexafluorophosphate?
2-butoxy-4-(dibutylamino)benzenediazonium hexafluorophosphate has a molecular weight of 449.42 g/mol, XLogP of 9.14, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-(dibutylamino)benzenediazonium hexafluorophosphate is sourced from PubChem (CID 19760814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).