6-[7-[2-(4,8-dimethyltridecyl)-2,5,7-trimethyl-3,4-dihydrochromen-6-yl]heptyl]-1-pyridin-2-ylpyridin-2-one

C44H66N2O2 — CID 178081616

IUPAC6-[7-[2-(4,8-dimethyltridecyl)-2,5,7-trimethyl-3,4-dihydrochromen-6-yl]heptyl]-1-pyridin-2-ylpyridin-2-one
SMILESCCCCCC(C)CCCC(C)CCCC1(C)CCc2c(cc(C)c(CCCCCCCc3cccc(=O)n3-c3ccccn3)c2C)O1
InChIInChI=1S/C44H66N2O2/c1-7-8-12-20-34(2)21-17-22-35(3)23-19-30-44(6)31-29-40-37(5)39(36(4)33-41(40)48-44)26-14-11-9-10-13-24-38-25-18-28-43(47)46(38)42-27-15-16-32-45-42/h15-16,18,25,27-28,32-35H,7-14,17,19-24,26,29-31H2,1-6H3
InChIKeyRDHPEDPMOOWZQQ-UHFFFAOYSA-N
MW655.02 g/mol
LogP11.86
Rot. Bonds21

About 6-[7-[2-(4,8-dimethyltridecyl)-2,5,7-trimethyl-3,4-dihydrochromen-6-yl]heptyl]-1-pyridin-2-ylpyridin-2-one

6-[7-[2-(4,8-dimethyltridecyl)-2,5,7-trimethyl-3,4-dihydrochromen-6-yl]heptyl]-1-pyridin-2-ylpyridin-2-one (PubChem CID 178081616) has the molecular formula C44H66N2O2 and a molecular weight of 655.02 g/mol. Its IUPAC name is 6-[7-[2-(4,8-dimethyltridecyl)-2,5,7-trimethyl-3,4-dihydrochromen-6-yl]heptyl]-1-pyridin-2-ylpyridin-2-one.

Molecular Properties

Compound Name6-[7-[2-(4,8-dimethyltridecyl)-2,5,7-trimethyl-3,4-dihydrochromen-6-yl]heptyl]-1-pyridin-2-ylpyridin-2-one
PubChem CID178081616
Molecular FormulaC44H66N2O2
Molecular Weight655.02 g/mol
Exact Mass654.51
IUPAC Name6-[7-[2-(4,8-dimethyltridecyl)-2,5,7-trimethyl-3,4-dihydrochromen-6-yl]heptyl]-1-pyridin-2-ylpyridin-2-one
SMILESCCCCCC(C)CCCC(C)CCCC1(C)CCc2c(cc(C)c(CCCCCCCc3cccc(=O)n3-c3ccccn3)c2C)O1
InChIInChI=1S/C44H66N2O2/c1-7-8-12-20-34(2)21-17-22-35(3)23-19-30-44(6)31-29-40-37(5)39(36(4)33-41(40)48-44)26-14-11-9-10-13-24-38-25-18-28-43(47)46(38)42-27-15-16-32-45-42/h15-16,18,25,27-28,32-35H,7-14,17,19-24,26,29-31H2,1-6H3
InChIKeyRDHPEDPMOOWZQQ-UHFFFAOYSA-N
XLogP11.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.02
LogP ≤ 511.86
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 6-[7-[2-(4,8-dimethyltridecyl)-2,5,7-trimethyl-3,4-dihydrochromen-6-yl]heptyl]-1-pyridin-2-ylpyridin-2-one?
The IUPAC name of 6-[7-[2-(4,8-dimethyltridecyl)-2,5,7-trimethyl-3,4-dihydrochromen-6-yl]heptyl]-1-pyridin-2-ylpyridin-2-one (CID 178081616) is 6-[7-[2-(4,8-dimethyltridecyl)-2,5,7-trimethyl-3,4-dihydrochromen-6-yl]heptyl]-1-pyridin-2-ylpyridin-2-one.
What is the SMILES notation for 6-[7-[2-(4,8-dimethyltridecyl)-2,5,7-trimethyl-3,4-dihydrochromen-6-yl]heptyl]-1-pyridin-2-ylpyridin-2-one?
The canonical SMILES for 6-[7-[2-(4,8-dimethyltridecyl)-2,5,7-trimethyl-3,4-dihydrochromen-6-yl]heptyl]-1-pyridin-2-ylpyridin-2-one is CCCCCC(C)CCCC(C)CCCC1(C)CCc2c(cc(C)c(CCCCCCCc3cccc(=O)n3-c3ccccn3)c2C)O1.
What is the InChIKey of 6-[7-[2-(4,8-dimethyltridecyl)-2,5,7-trimethyl-3,4-dihydrochromen-6-yl]heptyl]-1-pyridin-2-ylpyridin-2-one?
The InChIKey is RDHPEDPMOOWZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N2O2/c1-7-8-12-20-34(2)21-17-22-35(3)23-19-30-44(6)31-29-40-37(5)39(36(4)33-41(40)48-44)26-14-11-9-10-13-24-38-25-18-28-43(47)46(38)42-27-15-16-32-45-42/h15-16,18,25,27-28,32-35H,7-14,17,19-24,26,29-31H2,1-6H3.
What are the key properties of 6-[7-[2-(4,8-dimethyltridecyl)-2,5,7-trimethyl-3,4-dihydrochromen-6-yl]heptyl]-1-pyridin-2-ylpyridin-2-one?
6-[7-[2-(4,8-dimethyltridecyl)-2,5,7-trimethyl-3,4-dihydrochromen-6-yl]heptyl]-1-pyridin-2-ylpyridin-2-one has a molecular weight of 655.02 g/mol, XLogP of 11.86, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[2-(4,8-dimethyltridecyl)-2,5,7-trimethyl-3,4-dihydrochromen-6-yl]heptyl]-1-pyridin-2-ylpyridin-2-one is sourced from PubChem (CID 178081616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).