1-chlorohexadecane;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride

C27H45Cl2N5 — CID 87072530

IUPAC1-chlorohexadecane;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCl.Cl.Nc1ccc(/N=N/c2ccccc2)c(N)n1
InChIInChI=1S/C16H33Cl.C11H11N5.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;/h2-16H2,1H3;1-7H,(H4,12,13,14);1H/b;16-15+;
InChIKeyLYSSRPPWXWFHDY-RYHHYBJJSA-N
MW510.60 g/mol
LogP9.79
Rot. Bonds16

About 1-chlorohexadecane;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride

1-chlorohexadecane;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride (PubChem CID 87072530) has the molecular formula C27H45Cl2N5 and a molecular weight of 510.60 g/mol. Its IUPAC name is 1-chlorohexadecane;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride.

Molecular Properties

Compound Name1-chlorohexadecane;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride
PubChem CID87072530
Molecular FormulaC27H45Cl2N5
Molecular Weight510.60 g/mol
Exact Mass509.31
IUPAC Name1-chlorohexadecane;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCl.Cl.Nc1ccc(/N=N/c2ccccc2)c(N)n1
InChIInChI=1S/C16H33Cl.C11H11N5.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;/h2-16H2,1H3;1-7H,(H4,12,13,14);1H/b;16-15+;
InChIKeyLYSSRPPWXWFHDY-RYHHYBJJSA-N
XLogP9.79
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chlorohexadecane;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride?
The IUPAC name of 1-chlorohexadecane;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride (CID 87072530) is 1-chlorohexadecane;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride.
What is the SMILES notation for 1-chlorohexadecane;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride?
The canonical SMILES for 1-chlorohexadecane;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride is CCCCCCCCCCCCCCCCCl.Cl.Nc1ccc(/N=N/c2ccccc2)c(N)n1.
What is the InChIKey of 1-chlorohexadecane;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride?
The InChIKey is LYSSRPPWXWFHDY-RYHHYBJJSA-N. The full InChI is InChI=1S/C16H33Cl.C11H11N5.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;/h2-16H2,1H3;1-7H,(H4,12,13,14);1H/b;16-15+;.
What are the key properties of 1-chlorohexadecane;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride?
1-chlorohexadecane;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride has a molecular weight of 510.60 g/mol, XLogP of 9.79, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorohexadecane;3-phenyldiazenylpyridine-2,6-diamine;hydrochloride is sourced from PubChem (CID 87072530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).