4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-diazonium

C23H41N2O+ — CID 91396065

IUPAC4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-diazonium
SMILESCCCCCCCCCCCCCCCCOC1=CC=C([N+]#N)CC1C
InChIInChI=1S/C23H41N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-23-18-17-22(25-24)20-21(23)2/h17-18,21H,3-16,19-20H2,1-2H3/q+1
InChIKeyPPDPTDLYAWVNSS-UHFFFAOYSA-N
MW361.59 g/mol
LogP8.14
Rot. Bonds16

About 4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-diazonium

4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-diazonium (PubChem CID 91396065) has the molecular formula C23H41N2O+ and a molecular weight of 361.59 g/mol. Its IUPAC name is 4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-diazonium.

Molecular Properties

Compound Name4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-diazonium
PubChem CID91396065
Molecular FormulaC23H41N2O+
Molecular Weight361.59 g/mol
Exact Mass361.32
IUPAC Name4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-diazonium
SMILESCCCCCCCCCCCCCCCCOC1=CC=C([N+]#N)CC1C
InChIInChI=1S/C23H41N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-23-18-17-22(25-24)20-21(23)2/h17-18,21H,3-16,19-20H2,1-2H3/q+1
InChIKeyPPDPTDLYAWVNSS-UHFFFAOYSA-N
XLogP8.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.59
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

4-Hexadecoxy-5-methylcyclohexa-1,3-dien-1-amine
CID 90916557
4-Hexadecoxy-5-methyl-1-nitrocyclohexa-1,3-diene
CID 90916635

Frequently Asked Questions

What is the IUPAC name of 4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-diazonium?
The IUPAC name of 4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-diazonium (CID 91396065) is 4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-diazonium.
What is the SMILES notation for 4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-diazonium?
The canonical SMILES for 4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-diazonium is CCCCCCCCCCCCCCCCOC1=CC=C([N+]#N)CC1C.
What is the InChIKey of 4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-diazonium?
The InChIKey is PPDPTDLYAWVNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-23-18-17-22(25-24)20-21(23)2/h17-18,21H,3-16,19-20H2,1-2H3/q+1.
What are the key properties of 4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-diazonium?
4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-diazonium has a molecular weight of 361.59 g/mol, XLogP of 8.14, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecoxy-5-methylcyclohexa-1,3-diene-1-diazonium is sourced from PubChem (CID 91396065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).