1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione

C40H58N2O2S2 — CID 167583520

IUPAC1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione
SMILESCCCCCCCCCCCCn1c(=O)c(-c2cccs2)cc2c1cc(-c1cccs1)c(=O)n2CCCCCCCCCCCC
InChIInChI=1S/C40H58N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-27-41-35-31-34(38-26-24-30-46-38)40(44)42(28-22-20-18-16-14-12-10-8-6-4-2)36(35)32-33(39(41)43)37-25-23-29-45-37/h23-26,29-32H,3-22,27-28H2,1-2H3
InChIKeyPSRVGSWUTDQCBH-UHFFFAOYSA-N
MW663.05 g/mol
LogP12.46
Rot. Bonds24

About 1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione

1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione (PubChem CID 167583520) has the molecular formula C40H58N2O2S2 and a molecular weight of 663.05 g/mol. Its IUPAC name is 1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione.

Molecular Properties

Compound Name1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione
PubChem CID167583520
Molecular FormulaC40H58N2O2S2
Molecular Weight663.05 g/mol
Exact Mass662.39
IUPAC Name1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione
SMILESCCCCCCCCCCCCn1c(=O)c(-c2cccs2)cc2c1cc(-c1cccs1)c(=O)n2CCCCCCCCCCCC
InChIInChI=1S/C40H58N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-27-41-35-31-34(38-26-24-30-46-38)40(44)42(28-22-20-18-16-14-12-10-8-6-4-2)36(35)32-33(39(41)43)37-25-23-29-45-37/h23-26,29-32H,3-22,27-28H2,1-2H3
InChIKeyPSRVGSWUTDQCBH-UHFFFAOYSA-N
XLogP12.46
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.05
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione with MolForge

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Related Compounds

CID 160624497
CID 160624497
7-octyl-4,10-dithiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 86084961
1-octyl-3,4-dithiophen-2-ylpyrrole-2,5-dione
CID 132937304
3-(hydroxymethyl)-1-pentyl-6-thiophen-2-ylpyridin-2-one
CID 82516662
6-(2-octyldodecoxy)-1-(2-octyldodecyl)-3,7-dithiophen-2-yl-1,5-naphthyridin-2-one
CID 167657938
5-octyl-2-(5-thiophen-2-ylthiophen-2-yl)thieno[2,3-c]pyrrole-4,6-dione
CID 102447564
3-[5-[5-(3-fluorothiophen-2-yl)-4-iodothiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione
CID 154607818
3,7-bis(5-bromotellurophen-2-yl)-1,5-bis(5-decylheptadecyl)-1,5-naphthyridine-2,6-dione
CID 176815175
3-hexyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 60730145
1-hexyl-2,5-bis(thiophen-2-ylmethyl)pyrrole
CID 71348117
3,13-dihexyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene
CID 102226094
(E)-3-(1-butyl-2-oxo-6-thiophen-2-yl-3-pyridinyl)prop-2-enoic acid
CID 82516717

Frequently Asked Questions

What is the IUPAC name of 1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione?
The IUPAC name of 1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione (CID 167583520) is 1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione.
What is the SMILES notation for 1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione?
The canonical SMILES for 1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione is CCCCCCCCCCCCn1c(=O)c(-c2cccs2)cc2c1cc(-c1cccs1)c(=O)n2CCCCCCCCCCCC.
What is the InChIKey of 1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione?
The InChIKey is PSRVGSWUTDQCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-27-41-35-31-34(38-26-24-30-46-38)40(44)42(28-22-20-18-16-14-12-10-8-6-4-2)36(35)32-33(39(41)43)37-25-23-29-45-37/h23-26,29-32H,3-22,27-28H2,1-2H3.
What are the key properties of 1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione?
1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione has a molecular weight of 663.05 g/mol, XLogP of 12.46, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione is sourced from PubChem (CID 167583520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).