ethyl N-[2-amino-6-(nonylamino)-5-phenyldiazenyl-3-pyridinyl]carbamate

C23H34N6O2 — CID 110180500

IUPACethyl N-[2-amino-6-(nonylamino)-5-phenyldiazenyl-3-pyridinyl]carbamate
SMILESCCCCCCCCCNc1nc(N)c(NC(=O)OCC)cc1/N=N/c1ccccc1
InChIInChI=1S/C23H34N6O2/c1-3-5-6-7-8-9-13-16-25-22-20(29-28-18-14-11-10-12-15-18)17-19(21(24)27-22)26-23(30)31-4-2/h10-12,14-15,17H,3-9,13,16H2,1-2H3,(H,26,30)(H3,24,25,27)/b29-28+
InChIKeyKETOZVJDBXPZGW-ZQHSETAFSA-N
MW426.57 g/mol
LogP6.81
Rot. Bonds13

About ethyl N-[2-amino-6-(nonylamino)-5-phenyldiazenyl-3-pyridinyl]carbamate

ethyl N-[2-amino-6-(nonylamino)-5-phenyldiazenyl-3-pyridinyl]carbamate (PubChem CID 110180500) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is ethyl N-[2-amino-6-(nonylamino)-5-phenyldiazenyl-3-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-6-(nonylamino)-5-phenyldiazenyl-3-pyridinyl]carbamate
PubChem CID110180500
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC Nameethyl N-[2-amino-6-(nonylamino)-5-phenyldiazenyl-3-pyridinyl]carbamate
SMILESCCCCCCCCCNc1nc(N)c(NC(=O)OCC)cc1/N=N/c1ccccc1
InChIInChI=1S/C23H34N6O2/c1-3-5-6-7-8-9-13-16-25-22-20(29-28-18-14-11-10-12-15-18)17-19(21(24)27-22)26-23(30)31-4-2/h10-12,14-15,17H,3-9,13,16H2,1-2H3,(H,26,30)(H3,24,25,27)/b29-28+
InChIKeyKETOZVJDBXPZGW-ZQHSETAFSA-N
XLogP6.81
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 56.81
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-6-(nonylamino)-5-phenyldiazenyl-3-pyridinyl]carbamate?
The IUPAC name of ethyl N-[2-amino-6-(nonylamino)-5-phenyldiazenyl-3-pyridinyl]carbamate (CID 110180500) is ethyl N-[2-amino-6-(nonylamino)-5-phenyldiazenyl-3-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-6-(nonylamino)-5-phenyldiazenyl-3-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-6-(nonylamino)-5-phenyldiazenyl-3-pyridinyl]carbamate is CCCCCCCCCNc1nc(N)c(NC(=O)OCC)cc1/N=N/c1ccccc1.
What is the InChIKey of ethyl N-[2-amino-6-(nonylamino)-5-phenyldiazenyl-3-pyridinyl]carbamate?
The InChIKey is KETOZVJDBXPZGW-ZQHSETAFSA-N. The full InChI is InChI=1S/C23H34N6O2/c1-3-5-6-7-8-9-13-16-25-22-20(29-28-18-14-11-10-12-15-18)17-19(21(24)27-22)26-23(30)31-4-2/h10-12,14-15,17H,3-9,13,16H2,1-2H3,(H,26,30)(H3,24,25,27)/b29-28+.
What are the key properties of ethyl N-[2-amino-6-(nonylamino)-5-phenyldiazenyl-3-pyridinyl]carbamate?
ethyl N-[2-amino-6-(nonylamino)-5-phenyldiazenyl-3-pyridinyl]carbamate has a molecular weight of 426.57 g/mol, XLogP of 6.81, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-6-(nonylamino)-5-phenyldiazenyl-3-pyridinyl]carbamate is sourced from PubChem (CID 110180500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).