N-heptyl-1-[10-(4-heptylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrochloride

C34H60Cl2N4 — CID 13408485

IUPACN-heptyl-1-[10-(4-heptylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrochloride
SMILESCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCC)cc2)cc1.Cl.Cl
InChIInChI=1S/C34H58N4.2ClH/c1-3-5-7-13-17-25-35-33-21-29-37(30-22-33)27-19-15-11-9-10-12-16-20-28-38-31-23-34(24-32-38)36-26-18-14-8-6-4-2;;/h21-24,29-32H,3-20,25-28H2,1-2H3;2*1H
InChIKeyINPKMMVKQMXNPH-UHFFFAOYSA-N
MW595.79 g/mol
LogP9.70
Rot. Bonds23

About N-heptyl-1-[10-(4-heptylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrochloride

N-heptyl-1-[10-(4-heptylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrochloride (PubChem CID 13408485) has the molecular formula C34H60Cl2N4 and a molecular weight of 595.79 g/mol. Its IUPAC name is N-heptyl-1-[10-(4-heptylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrochloride.

Molecular Properties

Compound NameN-heptyl-1-[10-(4-heptylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrochloride
PubChem CID13408485
Molecular FormulaC34H60Cl2N4
Molecular Weight595.79 g/mol
Exact Mass594.42
IUPAC NameN-heptyl-1-[10-(4-heptylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrochloride
SMILESCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCC)cc2)cc1.Cl.Cl
InChIInChI=1S/C34H58N4.2ClH/c1-3-5-7-13-17-25-35-33-21-29-37(30-22-33)27-19-15-11-9-10-12-16-20-28-38-31-23-34(24-32-38)36-26-18-14-8-6-4-2;;/h21-24,29-32H,3-20,25-28H2,1-2H3;2*1H
InChIKeyINPKMMVKQMXNPH-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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Related Compounds

Octenidine Hydrochloride
CID 51166
Octenidine
CID 51167
Pirtenidine Hydrochloride
CID 151111
N-(1-Octyl-4(1H)-pyridinylidene)-1-octanamine
CID 65879
N-octyl-1-[6-(4-octylimino-1-pyridinyl)hexyl]pyridin-4-imine;dihydrochloride
CID 13408507
N-hexyl-1-octylpyridin-4-imine;hydrochloride
CID 14198624
N-hexyl-1-nonylpyridin-4-imine;hydrochloride
CID 14198626
N-hexyl-1-[14-(4-hexylimino-1-pyridinyl)tetradecyl]pyridin-4-imine;dihydrochloride
CID 13408471
1,1'-(Octane-1,8-diyl)bis(N-heptylpyridin-4(1H)-imine)--hydrogen chloride (1/2)
CID 13408481
1,1'-(Dodecane-1,12-diyl)bis(N-heptylpyridin-4(1H)-imine)--hydrogen chloride (1/2)
CID 13408487
1,1'-(Tetradecane-1,14-diyl)bis(N-heptylpyridin-4(1H)-imine)--hydrogen chloride (1/2)
CID 13408489
N-octyl-1-[8-(4-octylimino-1-pyridinyl)octyl]pyridin-4-imine;dihydrochloride
CID 13408511

Frequently Asked Questions

What is the IUPAC name of N-heptyl-1-[10-(4-heptylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrochloride?
The IUPAC name of N-heptyl-1-[10-(4-heptylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrochloride (CID 13408485) is N-heptyl-1-[10-(4-heptylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrochloride.
What is the SMILES notation for N-heptyl-1-[10-(4-heptylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrochloride?
The canonical SMILES for N-heptyl-1-[10-(4-heptylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrochloride is CCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCC)cc2)cc1.Cl.Cl.
What is the InChIKey of N-heptyl-1-[10-(4-heptylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrochloride?
The InChIKey is INPKMMVKQMXNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N4.2ClH/c1-3-5-7-13-17-25-35-33-21-29-37(30-22-33)27-19-15-11-9-10-12-16-20-28-38-31-23-34(24-32-38)36-26-18-14-8-6-4-2;;/h21-24,29-32H,3-20,25-28H2,1-2H3;2*1H.
What are the key properties of N-heptyl-1-[10-(4-heptylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrochloride?
N-heptyl-1-[10-(4-heptylimino-1-pyridinyl)decyl]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-heptyl-1-[10-(4-heptylimino-1-pyridinyl)decyl]pyridin-4-imine;dihydrochloride is sourced from PubChem (CID 13408485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).