N-heptyl-1-[12-(4-heptylimino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrochloride

C36H64Cl2N4 — CID 13408487

IUPACN-heptyl-1-[12-(4-heptylimino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrochloride
SMILESCCCCCCCN=c1ccn(CCCCCCCCCCCCn2ccc(=NCCCCCCC)cc2)cc1.Cl.Cl
InChIInChI=1S/C36H62N4.2ClH/c1-3-5-7-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-9-10-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H
InChIKeyVXSRIICRQMLBQG-UHFFFAOYSA-N
MW623.84 g/mol
LogP10.48
Rot. Bonds25

About N-heptyl-1-[12-(4-heptylimino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrochloride

N-heptyl-1-[12-(4-heptylimino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrochloride (PubChem CID 13408487) has the molecular formula C36H64Cl2N4 and a molecular weight of 623.84 g/mol. Its IUPAC name is N-heptyl-1-[12-(4-heptylimino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrochloride.

Molecular Properties

Compound NameN-heptyl-1-[12-(4-heptylimino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrochloride
PubChem CID13408487
Molecular FormulaC36H64Cl2N4
Molecular Weight623.84 g/mol
Exact Mass622.45
IUPAC NameN-heptyl-1-[12-(4-heptylimino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrochloride
SMILESCCCCCCCN=c1ccn(CCCCCCCCCCCCn2ccc(=NCCCCCCC)cc2)cc1.Cl.Cl
InChIInChI=1S/C36H62N4.2ClH/c1-3-5-7-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-9-10-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H
InChIKeyVXSRIICRQMLBQG-UHFFFAOYSA-N
XLogP10.48
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.84
LogP ≤ 510.48
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-heptyl-1-[12-(4-heptylimino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrochloride?
The IUPAC name of N-heptyl-1-[12-(4-heptylimino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrochloride (CID 13408487) is N-heptyl-1-[12-(4-heptylimino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrochloride.
What is the SMILES notation for N-heptyl-1-[12-(4-heptylimino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrochloride?
The canonical SMILES for N-heptyl-1-[12-(4-heptylimino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrochloride is CCCCCCCN=c1ccn(CCCCCCCCCCCCn2ccc(=NCCCCCCC)cc2)cc1.Cl.Cl.
What is the InChIKey of N-heptyl-1-[12-(4-heptylimino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrochloride?
The InChIKey is VXSRIICRQMLBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N4.2ClH/c1-3-5-7-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-9-10-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H.
What are the key properties of N-heptyl-1-[12-(4-heptylimino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrochloride?
N-heptyl-1-[12-(4-heptylimino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrochloride has a molecular weight of 623.84 g/mol, XLogP of 10.48, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-1-[12-(4-heptylimino-1-pyridinyl)dodecyl]pyridin-4-imine;dihydrochloride is sourced from PubChem (CID 13408487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).