4-N,4-N-dibutylbenzene-1,4-diamine;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate

C22H34N3O6P — CID 90271622

IUPAC4-N,4-N-dibutylbenzene-1,4-diamine;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
SMILESCCCCN(CCCC)c1ccc(N)cc1.Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C14H24N2.C8H10NO6P/c1-3-5-11-16(12-6-4-2)14-9-7-13(15)8-10-14;1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h7-10H,3-6,11-12,15H2,1-2H3;2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyQPNOMITUGYVNSW-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.19
Rot. Bonds11

About 4-N,4-N-dibutylbenzene-1,4-diamine;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate

4-N,4-N-dibutylbenzene-1,4-diamine;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate (PubChem CID 90271622) has the molecular formula C22H34N3O6P and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-N,4-N-dibutylbenzene-1,4-diamine;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate.

Molecular Properties

Compound Name4-N,4-N-dibutylbenzene-1,4-diamine;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
PubChem CID90271622
Molecular FormulaC22H34N3O6P
Molecular Weight467.50 g/mol
Exact Mass467.22
IUPAC Name4-N,4-N-dibutylbenzene-1,4-diamine;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
SMILESCCCCN(CCCC)c1ccc(N)cc1.Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C14H24N2.C8H10NO6P/c1-3-5-11-16(12-6-4-2)14-9-7-13(15)8-10-14;1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h7-10H,3-6,11-12,15H2,1-2H3;2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyQPNOMITUGYVNSW-UHFFFAOYSA-N
XLogP4.19
TPSA146.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dibutylbenzene-1,4-diamine;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate?
The IUPAC name of 4-N,4-N-dibutylbenzene-1,4-diamine;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate (CID 90271622) is 4-N,4-N-dibutylbenzene-1,4-diamine;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate.
What is the SMILES notation for 4-N,4-N-dibutylbenzene-1,4-diamine;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate?
The canonical SMILES for 4-N,4-N-dibutylbenzene-1,4-diamine;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate is CCCCN(CCCC)c1ccc(N)cc1.Cc1ncc(COP(=O)(O)O)c(C=O)c1O.
What is the InChIKey of 4-N,4-N-dibutylbenzene-1,4-diamine;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate?
The InChIKey is QPNOMITUGYVNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2.C8H10NO6P/c1-3-5-11-16(12-6-4-2)14-9-7-13(15)8-10-14;1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h7-10H,3-6,11-12,15H2,1-2H3;2-3,11H,4H2,1H3,(H2,12,13,14).
What are the key properties of 4-N,4-N-dibutylbenzene-1,4-diamine;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate?
4-N,4-N-dibutylbenzene-1,4-diamine;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate has a molecular weight of 467.50 g/mol, XLogP of 4.19, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dibutylbenzene-1,4-diamine;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate is sourced from PubChem (CID 90271622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).