5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile

C26H34N2O2 — CID 15325929

IUPAC5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile
SMILESCCCCCCOCc1ccc(COCCCCCC)c2cc(C#N)c(C#N)cc12
InChIInChI=1S/C26H34N2O2/c1-3-5-7-9-13-29-19-21-11-12-22(20-30-14-10-8-6-4-2)26-16-24(18-28)23(17-27)15-25(21)26/h11-12,15-16H,3-10,13-14,19-20H2,1-2H3
InChIKeyDSDKBPQEIHMKTB-UHFFFAOYSA-N
MW406.57 g/mol
LogP6.78
Rot. Bonds14

About 5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile

5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile (PubChem CID 15325929) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile.

Molecular Properties

Compound Name5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile
PubChem CID15325929
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile
SMILESCCCCCCOCc1ccc(COCCCCCC)c2cc(C#N)c(C#N)cc12
InChIInChI=1S/C26H34N2O2/c1-3-5-7-9-13-29-19-21-11-12-22(20-30-14-10-8-6-4-2)26-16-24(18-28)23(17-27)15-25(21)26/h11-12,15-16H,3-10,13-14,19-20H2,1-2H3
InChIKeyDSDKBPQEIHMKTB-UHFFFAOYSA-N
XLogP6.78
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.78
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

4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile
CID 71348766
5,8-diheptylnaphthalene-2,3-dicarbonitrile
CID 10738197
3-fluoro-4-(pentoxymethyl)benzonitrile
CID 43275138
4-fluoro-3-(octoxymethyl)benzonitrile
CID 43128149
2-methoxy-4-(octoxymethyl)benzonitrile
CID 106788564
1-(hexoxymethyl)naphthalene
CID 18427527
1,5-dihexoxynaphthalene-2,6-dicarbonitrile
CID 10667387
4-(hexadecoxymethyl)benzene-1,3-diamine
CID 139899146
4-(butoxymethyl)-3-chlorobenzonitrile
CID 102665874
2,5-bis(octoxymethyl)benzene-1,4-diamine
CID 100995766
4-(pentoxymethyl)benzonitrile
CID 43275136
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312

Frequently Asked Questions

What is the IUPAC name of 5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile?
The IUPAC name of 5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile (CID 15325929) is 5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile.
What is the SMILES notation for 5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile?
The canonical SMILES for 5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile is CCCCCCOCc1ccc(COCCCCCC)c2cc(C#N)c(C#N)cc12.
What is the InChIKey of 5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile?
The InChIKey is DSDKBPQEIHMKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-3-5-7-9-13-29-19-21-11-12-22(20-30-14-10-8-6-4-2)26-16-24(18-28)23(17-27)15-25(21)26/h11-12,15-16H,3-10,13-14,19-20H2,1-2H3.
What are the key properties of 5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile?
5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile has a molecular weight of 406.57 g/mol, XLogP of 6.78, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis(hexoxymethyl)naphthalene-2,3-dicarbonitrile is sourced from PubChem (CID 15325929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).