N-octyl-1-[8-(4-octylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrochloride

C34H60Cl2N4 — CID 13408511

IUPACN-octyl-1-[8-(4-octylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrochloride
SMILESCCCCCCCCN=c1ccn(CCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.Cl.Cl
InChIInChI=1S/C34H58N4.2ClH/c1-3-5-7-9-13-17-25-35-33-21-29-37(30-22-33)27-19-15-11-12-16-20-28-38-31-23-34(24-32-38)36-26-18-14-10-8-6-4-2;;/h21-24,29-32H,3-20,25-28H2,1-2H3;2*1H
InChIKeyPQUAAUMGEREDDR-UHFFFAOYSA-N
MW595.79 g/mol
LogP9.70
Rot. Bonds23

About N-octyl-1-[8-(4-octylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrochloride

N-octyl-1-[8-(4-octylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrochloride (PubChem CID 13408511) has the molecular formula C34H60Cl2N4 and a molecular weight of 595.79 g/mol. Its IUPAC name is N-octyl-1-[8-(4-octylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrochloride.

Molecular Properties

Compound NameN-octyl-1-[8-(4-octylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrochloride
PubChem CID13408511
Molecular FormulaC34H60Cl2N4
Molecular Weight595.79 g/mol
Exact Mass594.42
IUPAC NameN-octyl-1-[8-(4-octylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrochloride
SMILESCCCCCCCCN=c1ccn(CCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.Cl.Cl
InChIInChI=1S/C34H58N4.2ClH/c1-3-5-7-9-13-17-25-35-33-21-29-37(30-22-33)27-19-15-11-12-16-20-28-38-31-23-34(24-32-38)36-26-18-14-10-8-6-4-2;;/h21-24,29-32H,3-20,25-28H2,1-2H3;2*1H
InChIKeyPQUAAUMGEREDDR-UHFFFAOYSA-N
XLogP9.70
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.79
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-octyl-1-[8-(4-octylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrochloride?
The IUPAC name of N-octyl-1-[8-(4-octylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrochloride (CID 13408511) is N-octyl-1-[8-(4-octylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrochloride.
What is the SMILES notation for N-octyl-1-[8-(4-octylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrochloride?
The canonical SMILES for N-octyl-1-[8-(4-octylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrochloride is CCCCCCCCN=c1ccn(CCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.Cl.Cl.
What is the InChIKey of N-octyl-1-[8-(4-octylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrochloride?
The InChIKey is PQUAAUMGEREDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N4.2ClH/c1-3-5-7-9-13-17-25-35-33-21-29-37(30-22-33)27-19-15-11-12-16-20-28-38-31-23-34(24-32-38)36-26-18-14-10-8-6-4-2;;/h21-24,29-32H,3-20,25-28H2,1-2H3;2*1H.
What are the key properties of N-octyl-1-[8-(4-octylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrochloride?
N-octyl-1-[8-(4-octylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrochloride has a molecular weight of 595.79 g/mol, XLogP of 9.70, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-1-[8-(4-octylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrochloride is sourced from PubChem (CID 13408511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).