4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline

C32H32N2 — CID 101132610

IUPAC4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline
SMILESCC(C)=C(C#CC#CC(C#Cc1ccc(N(C)C)cc1)=C(C)C)C#Cc1ccc(N(C)C)cc1
InChIInChI=1S/C32H32N2/c1-25(2)29(19-13-27-15-21-31(22-16-27)33(5)6)11-9-10-12-30(26(3)4)20-14-28-17-23-32(24-18-28)34(7)8/h15-18,21-24H,1-8H3
InChIKeyNRFKZPVQTVJVRG-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.90
Rot. Bonds2

About 4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline

4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline (PubChem CID 101132610) has the molecular formula C32H32N2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline
PubChem CID101132610
Molecular FormulaC32H32N2
Molecular Weight444.62 g/mol
Exact Mass444.26
IUPAC Name4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline
SMILESCC(C)=C(C#CC#CC(C#Cc1ccc(N(C)C)cc1)=C(C)C)C#Cc1ccc(N(C)C)cc1
InChIInChI=1S/C32H32N2/c1-25(2)29(19-13-27-15-21-31(22-16-27)33(5)6)11-9-10-12-30(26(3)4)20-14-28-17-23-32(24-18-28)34(7)8/h15-18,21-24H,1-8H3
InChIKeyNRFKZPVQTVJVRG-UHFFFAOYSA-N
XLogP5.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline?
The IUPAC name of 4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline (CID 101132610) is 4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline is CC(C)=C(C#CC#CC(C#Cc1ccc(N(C)C)cc1)=C(C)C)C#Cc1ccc(N(C)C)cc1.
What is the InChIKey of 4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline?
The InChIKey is NRFKZPVQTVJVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2/c1-25(2)29(19-13-27-15-21-31(22-16-27)33(5)6)11-9-10-12-30(26(3)4)20-14-28-17-23-32(24-18-28)34(7)8/h15-18,21-24H,1-8H3.
What are the key properties of 4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline?
4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline has a molecular weight of 444.62 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline is sourced from PubChem (CID 101132610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).