N,N-bis(hexa-1,3,5-triynyl)-3,4,5-trimethylaniline

C21H13N — CID 21029068

IUPACN,N-bis(hexa-1,3,5-triynyl)-3,4,5-trimethylaniline
SMILESC#CC#CC#CN(C#CC#CC#C)c1cc(C)c(C)c(C)c1
InChIInChI=1S/C21H13N/c1-6-8-10-12-14-22(15-13-11-9-7-2)21-16-18(3)20(5)19(4)17-21/h1-2,16-17H,3-5H3
InChIKeyIWAGMMMQZOASSZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.61
Rot. Bonds1

About N,N-bis(hexa-1,3,5-triynyl)-3,4,5-trimethylaniline

N,N-bis(hexa-1,3,5-triynyl)-3,4,5-trimethylaniline (PubChem CID 21029068) has the molecular formula C21H13N and a molecular weight of 279.34 g/mol. Its IUPAC name is N,N-bis(hexa-1,3,5-triynyl)-3,4,5-trimethylaniline.

Molecular Properties

Compound NameN,N-bis(hexa-1,3,5-triynyl)-3,4,5-trimethylaniline
PubChem CID21029068
Molecular FormulaC21H13N
Molecular Weight279.34 g/mol
Exact Mass279.10
IUPAC NameN,N-bis(hexa-1,3,5-triynyl)-3,4,5-trimethylaniline
SMILESC#CC#CC#CN(C#CC#CC#C)c1cc(C)c(C)c(C)c1
InChIInChI=1S/C21H13N/c1-6-8-10-12-14-22(15-13-11-9-7-2)21-16-18(3)20(5)19(4)17-21/h1-2,16-17H,3-5H3
InChIKeyIWAGMMMQZOASSZ-UHFFFAOYSA-N
XLogP2.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(hexa-1,3,5-triynyl)-3,4,5-trimethylaniline?
The IUPAC name of N,N-bis(hexa-1,3,5-triynyl)-3,4,5-trimethylaniline (CID 21029068) is N,N-bis(hexa-1,3,5-triynyl)-3,4,5-trimethylaniline.
What is the SMILES notation for N,N-bis(hexa-1,3,5-triynyl)-3,4,5-trimethylaniline?
The canonical SMILES for N,N-bis(hexa-1,3,5-triynyl)-3,4,5-trimethylaniline is C#CC#CC#CN(C#CC#CC#C)c1cc(C)c(C)c(C)c1.
What is the InChIKey of N,N-bis(hexa-1,3,5-triynyl)-3,4,5-trimethylaniline?
The InChIKey is IWAGMMMQZOASSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N/c1-6-8-10-12-14-22(15-13-11-9-7-2)21-16-18(3)20(5)19(4)17-21/h1-2,16-17H,3-5H3.
What are the key properties of N,N-bis(hexa-1,3,5-triynyl)-3,4,5-trimethylaniline?
N,N-bis(hexa-1,3,5-triynyl)-3,4,5-trimethylaniline has a molecular weight of 279.34 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(hexa-1,3,5-triynyl)-3,4,5-trimethylaniline is sourced from PubChem (CID 21029068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).