4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1-N,1-N,3-N,3-N-tetrahexylbenzene-1,3-diamine

C40H66N2O2 — CID 639918

IUPAC4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1-N,1-N,3-N,3-N-tetrahexylbenzene-1,3-diamine
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C/c2cc(OC)cc(OC)c2)c(N(CCCCCC)CCCCCC)c1
InChIInChI=1S/C40H66N2O2/c1-7-11-15-19-27-41(28-20-16-12-8-2)37-26-25-36(24-23-35-31-38(43-5)34-39(32-35)44-6)40(33-37)42(29-21-17-13-9-3)30-22-18-14-10-4/h23-26,31-34H,7-22,27-30H2,1-6H3/b24-23+
InChIKeyKQQOMAQQPRQDBO-WCWDXBQESA-N
MW606.98 g/mol
LogP11.81
Rot. Bonds26

About 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1-N,1-N,3-N,3-N-tetrahexylbenzene-1,3-diamine

4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1-N,1-N,3-N,3-N-tetrahexylbenzene-1,3-diamine (PubChem CID 639918) has the molecular formula C40H66N2O2 and a molecular weight of 606.98 g/mol. Its IUPAC name is 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1-N,1-N,3-N,3-N-tetrahexylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1-N,1-N,3-N,3-N-tetrahexylbenzene-1,3-diamine
PubChem CID639918
Molecular FormulaC40H66N2O2
Molecular Weight606.98 g/mol
Exact Mass606.51
IUPAC Name4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1-N,1-N,3-N,3-N-tetrahexylbenzene-1,3-diamine
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C/c2cc(OC)cc(OC)c2)c(N(CCCCCC)CCCCCC)c1
InChIInChI=1S/C40H66N2O2/c1-7-11-15-19-27-41(28-20-16-12-8-2)37-26-25-36(24-23-35-31-38(43-5)34-39(32-35)44-6)40(33-37)42(29-21-17-13-9-3)30-22-18-14-10-4/h23-26,31-34H,7-22,27-30H2,1-6H3/b24-23+
InChIKeyKQQOMAQQPRQDBO-WCWDXBQESA-N
XLogP11.81
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.98
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1-N,1-N,3-N,3-N-tetrahexylbenzene-1,3-diamine?
The IUPAC name of 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1-N,1-N,3-N,3-N-tetrahexylbenzene-1,3-diamine (CID 639918) is 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1-N,1-N,3-N,3-N-tetrahexylbenzene-1,3-diamine.
What is the SMILES notation for 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1-N,1-N,3-N,3-N-tetrahexylbenzene-1,3-diamine?
The canonical SMILES for 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1-N,1-N,3-N,3-N-tetrahexylbenzene-1,3-diamine is CCCCCCN(CCCCCC)c1ccc(/C=C/c2cc(OC)cc(OC)c2)c(N(CCCCCC)CCCCCC)c1.
What is the InChIKey of 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1-N,1-N,3-N,3-N-tetrahexylbenzene-1,3-diamine?
The InChIKey is KQQOMAQQPRQDBO-WCWDXBQESA-N. The full InChI is InChI=1S/C40H66N2O2/c1-7-11-15-19-27-41(28-20-16-12-8-2)37-26-25-36(24-23-35-31-38(43-5)34-39(32-35)44-6)40(33-37)42(29-21-17-13-9-3)30-22-18-14-10-4/h23-26,31-34H,7-22,27-30H2,1-6H3/b24-23+.
What are the key properties of 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1-N,1-N,3-N,3-N-tetrahexylbenzene-1,3-diamine?
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1-N,1-N,3-N,3-N-tetrahexylbenzene-1,3-diamine has a molecular weight of 606.98 g/mol, XLogP of 11.81, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-1-N,1-N,3-N,3-N-tetrahexylbenzene-1,3-diamine is sourced from PubChem (CID 639918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).