2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile

C34H46N6 — CID 71374741

IUPAC2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile
SMILESCCCCN(CCCC)c1ccc(/C=N/C(C#N)=C(C#N)/N=C/c2ccc(N(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C34H46N6/c1-5-9-21-39(22-10-6-2)31-17-13-29(14-18-31)27-37-33(25-35)34(26-36)38-28-30-15-19-32(20-16-30)40(23-11-7-3)24-12-8-4/h13-20,27-28H,5-12,21-24H2,1-4H3/b34-33?,37-27+,38-28+
InChIKeyXALOWVNAOHHHFZ-HZKTWLANSA-N
MW538.78 g/mol
LogP8.30
Rot. Bonds18

About 2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile

2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile (PubChem CID 71374741) has the molecular formula C34H46N6 and a molecular weight of 538.78 g/mol. Its IUPAC name is 2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile
PubChem CID71374741
Molecular FormulaC34H46N6
Molecular Weight538.78 g/mol
Exact Mass538.38
IUPAC Name2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile
SMILESCCCCN(CCCC)c1ccc(/C=N/C(C#N)=C(C#N)/N=C/c2ccc(N(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C34H46N6/c1-5-9-21-39(22-10-6-2)31-17-13-29(14-18-31)27-37-33(25-35)34(26-36)38-28-30-15-19-32(20-16-30)40(23-11-7-3)24-12-8-4/h13-20,27-28H,5-12,21-24H2,1-4H3/b34-33?,37-27+,38-28+
InChIKeyXALOWVNAOHHHFZ-HZKTWLANSA-N
XLogP8.30
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.78
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile?
The IUPAC name of 2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile (CID 71374741) is 2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile.
What is the SMILES notation for 2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile?
The canonical SMILES for 2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile is CCCCN(CCCC)c1ccc(/C=N/C(C#N)=C(C#N)/N=C/c2ccc(N(CCCC)CCCC)cc2)cc1.
What is the InChIKey of 2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile?
The InChIKey is XALOWVNAOHHHFZ-HZKTWLANSA-N. The full InChI is InChI=1S/C34H46N6/c1-5-9-21-39(22-10-6-2)31-17-13-29(14-18-31)27-37-33(25-35)34(26-36)38-28-30-15-19-32(20-16-30)40(23-11-7-3)24-12-8-4/h13-20,27-28H,5-12,21-24H2,1-4H3/b34-33?,37-27+,38-28+.
What are the key properties of 2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile?
2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile has a molecular weight of 538.78 g/mol, XLogP of 8.30, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile is sourced from PubChem (CID 71374741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).