(2,6-diamino-5-phenyldiazenyl-3-pyridinyl) dodecanoate

C23H33N5O2 — CID 174260179

IUPAC(2,6-diamino-5-phenyldiazenyl-3-pyridinyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1cc(/N=N/c2ccccc2)c(N)nc1N
InChIInChI=1S/C23H33N5O2/c1-2-3-4-5-6-7-8-9-13-16-21(29)30-20-17-19(22(24)26-23(20)25)28-27-18-14-11-10-12-15-18/h10-12,14-15,17H,2-9,13,16H2,1H3,(H4,24,25,26)/b28-27+
InChIKeyFQZXVHDAQIHDSE-BYYHNAKLSA-N
MW411.55 g/mol
LogP6.49
Rot. Bonds13

About (2,6-diamino-5-phenyldiazenyl-3-pyridinyl) dodecanoate

(2,6-diamino-5-phenyldiazenyl-3-pyridinyl) dodecanoate (PubChem CID 174260179) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (2,6-diamino-5-phenyldiazenyl-3-pyridinyl) dodecanoate.

Molecular Properties

Compound Name(2,6-diamino-5-phenyldiazenyl-3-pyridinyl) dodecanoate
PubChem CID174260179
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name(2,6-diamino-5-phenyldiazenyl-3-pyridinyl) dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1cc(/N=N/c2ccccc2)c(N)nc1N
InChIInChI=1S/C23H33N5O2/c1-2-3-4-5-6-7-8-9-13-16-21(29)30-20-17-19(22(24)26-23(20)25)28-27-18-14-11-10-12-15-18/h10-12,14-15,17H,2-9,13,16H2,1H3,(H4,24,25,26)/b28-27+
InChIKeyFQZXVHDAQIHDSE-BYYHNAKLSA-N
XLogP6.49
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[2,6-diamino-5-[(4-methylphenyl)diazenyl]-3-pyridinyl] butanoate
CID 174260211
chloromethane;octadecanamide;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride
CID 173035225
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate
CID 101384376
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
[3-[(3-hexanoyloxy-2-methylphenyl)diazenyl]-2-methylphenyl] hexanoate
CID 15355211
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
[2-acetamido-6-(methoxycarbonylamino)-5-phenyldiazenyl-3-pyridinyl] butanoate
CID 164909098

Frequently Asked Questions

What is the IUPAC name of (2,6-diamino-5-phenyldiazenyl-3-pyridinyl) dodecanoate?
The IUPAC name of (2,6-diamino-5-phenyldiazenyl-3-pyridinyl) dodecanoate (CID 174260179) is (2,6-diamino-5-phenyldiazenyl-3-pyridinyl) dodecanoate.
What is the SMILES notation for (2,6-diamino-5-phenyldiazenyl-3-pyridinyl) dodecanoate?
The canonical SMILES for (2,6-diamino-5-phenyldiazenyl-3-pyridinyl) dodecanoate is CCCCCCCCCCCC(=O)Oc1cc(/N=N/c2ccccc2)c(N)nc1N.
What is the InChIKey of (2,6-diamino-5-phenyldiazenyl-3-pyridinyl) dodecanoate?
The InChIKey is FQZXVHDAQIHDSE-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-2-3-4-5-6-7-8-9-13-16-21(29)30-20-17-19(22(24)26-23(20)25)28-27-18-14-11-10-12-15-18/h10-12,14-15,17H,2-9,13,16H2,1H3,(H4,24,25,26)/b28-27+.
What are the key properties of (2,6-diamino-5-phenyldiazenyl-3-pyridinyl) dodecanoate?
(2,6-diamino-5-phenyldiazenyl-3-pyridinyl) dodecanoate has a molecular weight of 411.55 g/mol, XLogP of 6.49, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diamino-5-phenyldiazenyl-3-pyridinyl) dodecanoate is sourced from PubChem (CID 174260179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).