N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine dichloride

C36H62Cl2N4-2 — CID 170923435

IUPACN-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine dichloride
SMILESCCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C36H62N4.2ClH/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H/p-2
InChIKeySMGTYJPMKXNQFY-UHFFFAOYSA-L
MW621.83 g/mol
LogP3.64
Rot. Bonds25

About N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine dichloride

N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine dichloride (PubChem CID 170923435) has the molecular formula C36H62Cl2N4-2 and a molecular weight of 621.83 g/mol. Its IUPAC name is N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine dichloride.

Molecular Properties

Compound NameN-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine dichloride
PubChem CID170923435
Molecular FormulaC36H62Cl2N4-2
Molecular Weight621.83 g/mol
Exact Mass620.44
IUPAC NameN-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine dichloride
SMILESCCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C36H62N4.2ClH/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H/p-2
InChIKeySMGTYJPMKXNQFY-UHFFFAOYSA-L
XLogP3.64
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.83
LogP ≤ 53.64
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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Related Compounds

N,1-di(nonyl)pyridin-4-imine
CID 14198651
N-decyl-1-[12-(4-decylimino-1-pyridinyl)dodecyl]pyridin-4-imine
CID 13408540
N-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine
CID 13408472
methane;N-octyl-1-[10-[4-(octylamino)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-amine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine
CID 160679501
1-[10-(4-imino-6-octyl-2,3-dihydropyridin-1-yl)decyl]-N-octylpyridin-4-imine
CID 123992192
1-decylpyridin-4-imine
CID 534503
1-heptadecylpyrrole
CID 23344128
1-docosylpyrrole
CID 23344131
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);dihydrochloride
CID 173305876
1-pentylpyrrole;propane
CID 174972146
1-(1-octylpyrrol-3-yl)propan-1-amine
CID 79105838
(1-heptylpyrrol-3-yl)methanol
CID 66399953

Frequently Asked Questions

What is the IUPAC name of N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine dichloride?
The IUPAC name of N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine dichloride (CID 170923435) is N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine dichloride.
What is the SMILES notation for N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine dichloride?
The canonical SMILES for N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine dichloride is CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine dichloride?
The InChIKey is SMGTYJPMKXNQFY-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H62N4.2ClH/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H/p-2.
What are the key properties of N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine dichloride?
N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine dichloride has a molecular weight of 621.83 g/mol, XLogP of 3.64, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine dichloride is sourced from PubChem (CID 170923435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).