1-hexadecylimidazo[4,5-c]pyridine;N-hexadecyl-3-nitropyridin-4-amine

C43H74N6O2 — CID 161055905

IUPAC1-hexadecylimidazo[4,5-c]pyridine;N-hexadecyl-3-nitropyridin-4-amine
SMILESCCCCCCCCCCCCCCCCNc1ccncc1[N+](=O)[O-].CCCCCCCCCCCCCCCCn1cnc2cnccc21
InChIInChI=1S/C22H37N3.C21H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-20-24-21-19-23-17-16-22(21)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-20-16-18-22-19-21(20)24(25)26/h16-17,19-20H,2-15,18H2,1H3;16,18-19H,2-15,17H2,1H3,(H,22,23)
InChIKeyUCSZSQPZPVFPSL-UHFFFAOYSA-N
MW707.11 g/mol
LogP13.80
Rot. Bonds32

About 1-hexadecylimidazo[4,5-c]pyridine;N-hexadecyl-3-nitropyridin-4-amine

1-hexadecylimidazo[4,5-c]pyridine;N-hexadecyl-3-nitropyridin-4-amine (PubChem CID 161055905) has the molecular formula C43H74N6O2 and a molecular weight of 707.11 g/mol. Its IUPAC name is 1-hexadecylimidazo[4,5-c]pyridine;N-hexadecyl-3-nitropyridin-4-amine.

Molecular Properties

Compound Name1-hexadecylimidazo[4,5-c]pyridine;N-hexadecyl-3-nitropyridin-4-amine
PubChem CID161055905
Molecular FormulaC43H74N6O2
Molecular Weight707.11 g/mol
Exact Mass706.59
IUPAC Name1-hexadecylimidazo[4,5-c]pyridine;N-hexadecyl-3-nitropyridin-4-amine
SMILESCCCCCCCCCCCCCCCCNc1ccncc1[N+](=O)[O-].CCCCCCCCCCCCCCCCn1cnc2cnccc21
InChIInChI=1S/C22H37N3.C21H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-20-24-21-19-23-17-16-22(21)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-20-16-18-22-19-21(20)24(25)26/h16-17,19-20H,2-15,18H2,1H3;16,18-19H,2-15,17H2,1H3,(H,22,23)
InChIKeyUCSZSQPZPVFPSL-UHFFFAOYSA-N
XLogP13.80
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.11
LogP ≤ 513.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexadecylimidazo[4,5-c]pyridine;N-hexadecyl-3-nitropyridin-4-amine?
The IUPAC name of 1-hexadecylimidazo[4,5-c]pyridine;N-hexadecyl-3-nitropyridin-4-amine (CID 161055905) is 1-hexadecylimidazo[4,5-c]pyridine;N-hexadecyl-3-nitropyridin-4-amine.
What is the SMILES notation for 1-hexadecylimidazo[4,5-c]pyridine;N-hexadecyl-3-nitropyridin-4-amine?
The canonical SMILES for 1-hexadecylimidazo[4,5-c]pyridine;N-hexadecyl-3-nitropyridin-4-amine is CCCCCCCCCCCCCCCCNc1ccncc1[N+](=O)[O-].CCCCCCCCCCCCCCCCn1cnc2cnccc21.
What is the InChIKey of 1-hexadecylimidazo[4,5-c]pyridine;N-hexadecyl-3-nitropyridin-4-amine?
The InChIKey is UCSZSQPZPVFPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3.C21H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-20-24-21-19-23-17-16-22(21)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-20-16-18-22-19-21(20)24(25)26/h16-17,19-20H,2-15,18H2,1H3;16,18-19H,2-15,17H2,1H3,(H,22,23).
What are the key properties of 1-hexadecylimidazo[4,5-c]pyridine;N-hexadecyl-3-nitropyridin-4-amine?
1-hexadecylimidazo[4,5-c]pyridine;N-hexadecyl-3-nitropyridin-4-amine has a molecular weight of 707.11 g/mol, XLogP of 13.80, 32 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylimidazo[4,5-c]pyridine;N-hexadecyl-3-nitropyridin-4-amine is sourced from PubChem (CID 161055905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).