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

C44H66N6O2 — CID 102203350

IUPAC(E)-2,3-bis[[4-(dibutylamino)-2-pentoxyphenyl]methylideneamino]but-2-enedinitrile
SMILESCCCCCOc1cc(N(CCCC)CCCC)ccc1/C=N/C(C#N)=C(C#N)/N=C/c1ccc(N(CCCC)CCCC)cc1OCCCCC
InChIInChI=1S/C44H66N6O2/c1-7-13-19-29-51-43-31-39(49(25-15-9-3)26-16-10-4)23-21-37(43)35-47-41(33-45)42(34-46)48-36-38-22-24-40(32-44(38)52-30-20-14-8-2)50(27-17-11-5)28-18-12-6/h21-24,31-32,35-36H,7-20,25-30H2,1-6H3/b42-41+,47-35+,48-36+
InChIKeyMPWSVVHPODQFDU-AOUAWGSXSA-N
MW711.05 g/mol
LogP11.43
Rot. Bonds28

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

(E)-2,3-bis[[4-(dibutylamino)-2-pentoxyphenyl]methylideneamino]but-2-enedinitrile (PubChem CID 102203350) has the molecular formula C44H66N6O2 and a molecular weight of 711.05 g/mol. Its IUPAC name is (E)-2,3-bis[[4-(dibutylamino)-2-pentoxyphenyl]methylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name(E)-2,3-bis[[4-(dibutylamino)-2-pentoxyphenyl]methylideneamino]but-2-enedinitrile
PubChem CID102203350
Molecular FormulaC44H66N6O2
Molecular Weight711.05 g/mol
Exact Mass710.52
IUPAC Name(E)-2,3-bis[[4-(dibutylamino)-2-pentoxyphenyl]methylideneamino]but-2-enedinitrile
SMILESCCCCCOc1cc(N(CCCC)CCCC)ccc1/C=N/C(C#N)=C(C#N)/N=C/c1ccc(N(CCCC)CCCC)cc1OCCCCC
InChIInChI=1S/C44H66N6O2/c1-7-13-19-29-51-43-31-39(49(25-15-9-3)26-16-10-4)23-21-37(43)35-47-41(33-45)42(34-46)48-36-38-22-24-40(32-44(38)52-30-20-14-8-2)50(27-17-11-5)28-18-12-6/h21-24,31-32,35-36H,7-20,25-30H2,1-6H3/b42-41+,47-35+,48-36+
InChIKeyMPWSVVHPODQFDU-AOUAWGSXSA-N
XLogP11.43
TPSA97.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.05
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,3-bis[[4-(dibutylamino)-2-methoxyphenyl]methylideneamino]but-2-enedinitrile
CID 102203348
(Z)-2,3-bis[[4-(diethylamino)-2-propoxyphenyl]methylideneamino]but-2-enedinitrile
CID 177444373
2,3-bis[[4-(dibutylamino)phenyl]methylideneamino]but-2-enedinitrile
CID 71374741
2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hexoxyphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 118909832
5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde
CID 88856776
2-butoxy-4-(dibutylamino)benzenediazonium hexafluorophosphate
CID 19760814
4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline
CID 87442215
(Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile
CID 18527077
2-[[4-(dibutylamino)phenyl]-[3-[3-[2,2-dicyano-1-[4-(dibutylamino)phenyl]ethenyl]phenyl]phenyl]methylidene]propanedinitrile
CID 102265799
2-[4-(dibutylamino)-2-methylphenyl]ethene-1,1,2-tricarbonitrile
CID 88856819
(NZ)-N-[(2-heptoxyphenyl)methylidene]hydroxylamine
CID 112720770
2-[(4-butoxyphenyl)methylideneamino]-3,3-dichloroprop-2-enenitrile
CID 15099296

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis[[4-(dibutylamino)-2-pentoxyphenyl]methylideneamino]but-2-enedinitrile?
The IUPAC name of (E)-2,3-bis[[4-(dibutylamino)-2-pentoxyphenyl]methylideneamino]but-2-enedinitrile (CID 102203350) is (E)-2,3-bis[[4-(dibutylamino)-2-pentoxyphenyl]methylideneamino]but-2-enedinitrile.
What is the SMILES notation for (E)-2,3-bis[[4-(dibutylamino)-2-pentoxyphenyl]methylideneamino]but-2-enedinitrile?
The canonical SMILES for (E)-2,3-bis[[4-(dibutylamino)-2-pentoxyphenyl]methylideneamino]but-2-enedinitrile is CCCCCOc1cc(N(CCCC)CCCC)ccc1/C=N/C(C#N)=C(C#N)/N=C/c1ccc(N(CCCC)CCCC)cc1OCCCCC.
What is the InChIKey of (E)-2,3-bis[[4-(dibutylamino)-2-pentoxyphenyl]methylideneamino]but-2-enedinitrile?
The InChIKey is MPWSVVHPODQFDU-AOUAWGSXSA-N. The full InChI is InChI=1S/C44H66N6O2/c1-7-13-19-29-51-43-31-39(49(25-15-9-3)26-16-10-4)23-21-37(43)35-47-41(33-45)42(34-46)48-36-38-22-24-40(32-44(38)52-30-20-14-8-2)50(27-17-11-5)28-18-12-6/h21-24,31-32,35-36H,7-20,25-30H2,1-6H3/b42-41+,47-35+,48-36+.
What are the key properties of (E)-2,3-bis[[4-(dibutylamino)-2-pentoxyphenyl]methylideneamino]but-2-enedinitrile?
(E)-2,3-bis[[4-(dibutylamino)-2-pentoxyphenyl]methylideneamino]but-2-enedinitrile has a molecular weight of 711.05 g/mol, XLogP of 11.43, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis[[4-(dibutylamino)-2-pentoxyphenyl]methylideneamino]but-2-enedinitrile is sourced from PubChem (CID 102203350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).