1-[10-(4-imino-6-octyl-2,3-dihydropyridin-1-yl)decyl]-N-octylpyridin-4-imine

C36H64N4 — CID 123992192

IUPAC1-[10-(4-imino-6-octyl-2,3-dihydropyridin-1-yl)decyl]-N-octylpyridin-4-imine
SMILES[H]/N=C1/C=C(CCCCCCCC)N(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)CC1
InChIInChI=1S/C36H64N4/c1-3-5-7-9-15-19-23-36-33-34(37)24-32-40(36)29-22-18-14-12-11-13-17-21-28-39-30-25-35(26-31-39)38-27-20-16-10-8-6-4-2/h25-26,30-31,33,37H,3-24,27-29,32H2,1-2H3/b37-34+
InChIKeyGQQWNDMSDGBIAE-NFSLGCCLSA-N
MW552.94 g/mol
LogP10.23
Rot. Bonds25

About 1-[10-(4-imino-6-octyl-2,3-dihydropyridin-1-yl)decyl]-N-octylpyridin-4-imine

1-[10-(4-imino-6-octyl-2,3-dihydropyridin-1-yl)decyl]-N-octylpyridin-4-imine (PubChem CID 123992192) has the molecular formula C36H64N4 and a molecular weight of 552.94 g/mol. Its IUPAC name is 1-[10-(4-imino-6-octyl-2,3-dihydropyridin-1-yl)decyl]-N-octylpyridin-4-imine.

Molecular Properties

Compound Name1-[10-(4-imino-6-octyl-2,3-dihydropyridin-1-yl)decyl]-N-octylpyridin-4-imine
PubChem CID123992192
Molecular FormulaC36H64N4
Molecular Weight552.94 g/mol
Exact Mass552.51
IUPAC Name1-[10-(4-imino-6-octyl-2,3-dihydropyridin-1-yl)decyl]-N-octylpyridin-4-imine
SMILES[H]/N=C1/C=C(CCCCCCCC)N(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)CC1
InChIInChI=1S/C36H64N4/c1-3-5-7-9-15-19-23-36-33-34(37)24-32-40(36)29-22-18-14-12-11-13-17-21-28-39-30-25-35(26-31-39)38-27-20-16-10-8-6-4-2/h25-26,30-31,33,37H,3-24,27-29,32H2,1-2H3/b37-34+
InChIKeyGQQWNDMSDGBIAE-NFSLGCCLSA-N
XLogP10.23
TPSA44.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.94
LogP ≤ 510.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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
N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine dichloride
CID 170923435
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-decylpyridin-4-imine
CID 534503
2-octadecyl-3H-isoindol-1-imine
CID 118268270
1-heptadecylpyrrole
CID 23344128
1-docosylpyrrole
CID 23344131
1-hexyl-4-methyl-2,3-dihydropyridin-6-one
CID 25137379
3-propyl-1-undecylpyrrole;hydrochloride
CID 175874758
4-methyl-3-octyl-2H-1,3-thiazole;hydrochloride
CID 174687755

Frequently Asked Questions

What is the IUPAC name of 1-[10-(4-imino-6-octyl-2,3-dihydropyridin-1-yl)decyl]-N-octylpyridin-4-imine?
The IUPAC name of 1-[10-(4-imino-6-octyl-2,3-dihydropyridin-1-yl)decyl]-N-octylpyridin-4-imine (CID 123992192) is 1-[10-(4-imino-6-octyl-2,3-dihydropyridin-1-yl)decyl]-N-octylpyridin-4-imine.
What is the SMILES notation for 1-[10-(4-imino-6-octyl-2,3-dihydropyridin-1-yl)decyl]-N-octylpyridin-4-imine?
The canonical SMILES for 1-[10-(4-imino-6-octyl-2,3-dihydropyridin-1-yl)decyl]-N-octylpyridin-4-imine is [H]/N=C1/C=C(CCCCCCCC)N(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)CC1.
What is the InChIKey of 1-[10-(4-imino-6-octyl-2,3-dihydropyridin-1-yl)decyl]-N-octylpyridin-4-imine?
The InChIKey is GQQWNDMSDGBIAE-NFSLGCCLSA-N. The full InChI is InChI=1S/C36H64N4/c1-3-5-7-9-15-19-23-36-33-34(37)24-32-40(36)29-22-18-14-12-11-13-17-21-28-39-30-25-35(26-31-39)38-27-20-16-10-8-6-4-2/h25-26,30-31,33,37H,3-24,27-29,32H2,1-2H3/b37-34+.
What are the key properties of 1-[10-(4-imino-6-octyl-2,3-dihydropyridin-1-yl)decyl]-N-octylpyridin-4-imine?
1-[10-(4-imino-6-octyl-2,3-dihydropyridin-1-yl)decyl]-N-octylpyridin-4-imine has a molecular weight of 552.94 g/mol, XLogP of 10.23, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(4-imino-6-octyl-2,3-dihydropyridin-1-yl)decyl]-N-octylpyridin-4-imine is sourced from PubChem (CID 123992192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).