N-thiophen-2-yl-3-(2,8,16-trimethylheptadec-3-en-2-yl)thiophen-2-amine

C28H45NS2 — CID 69178137

IUPACN-thiophen-2-yl-3-(2,8,16-trimethylheptadec-3-en-2-yl)thiophen-2-amine
SMILESCC(C)CCCCCCCC(C)CCCC=CC(C)(C)c1ccsc1Nc1cccs1
InChIInChI=1S/C28H45NS2/c1-23(2)15-10-7-6-8-11-16-24(3)17-12-9-13-20-28(4,5)25-19-22-31-27(25)29-26-18-14-21-30-26/h13-14,18-24,29H,6-12,15-17H2,1-5H3
InChIKeyFYSIMIUTJWPPNN-UHFFFAOYSA-N
MW459.81 g/mol
LogP10.58
Rot. Bonds16

About N-thiophen-2-yl-3-(2,8,16-trimethylheptadec-3-en-2-yl)thiophen-2-amine

N-thiophen-2-yl-3-(2,8,16-trimethylheptadec-3-en-2-yl)thiophen-2-amine (PubChem CID 69178137) has the molecular formula C28H45NS2 and a molecular weight of 459.81 g/mol. Its IUPAC name is N-thiophen-2-yl-3-(2,8,16-trimethylheptadec-3-en-2-yl)thiophen-2-amine.

Molecular Properties

Compound NameN-thiophen-2-yl-3-(2,8,16-trimethylheptadec-3-en-2-yl)thiophen-2-amine
PubChem CID69178137
Molecular FormulaC28H45NS2
Molecular Weight459.81 g/mol
Exact Mass459.30
IUPAC NameN-thiophen-2-yl-3-(2,8,16-trimethylheptadec-3-en-2-yl)thiophen-2-amine
SMILESCC(C)CCCCCCCC(C)CCCC=CC(C)(C)c1ccsc1Nc1cccs1
InChIInChI=1S/C28H45NS2/c1-23(2)15-10-7-6-8-11-16-24(3)17-12-9-13-20-28(4,5)25-19-22-31-27(25)29-26-18-14-21-30-26/h13-14,18-24,29H,6-12,15-17H2,1-5H3
InChIKeyFYSIMIUTJWPPNN-UHFFFAOYSA-N
XLogP10.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.81
LogP ≤ 510.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-thiophen-2-yl-3-(2,8,16-trimethylheptadec-3-en-2-yl)thiophen-2-amine?
The IUPAC name of N-thiophen-2-yl-3-(2,8,16-trimethylheptadec-3-en-2-yl)thiophen-2-amine (CID 69178137) is N-thiophen-2-yl-3-(2,8,16-trimethylheptadec-3-en-2-yl)thiophen-2-amine.
What is the SMILES notation for N-thiophen-2-yl-3-(2,8,16-trimethylheptadec-3-en-2-yl)thiophen-2-amine?
The canonical SMILES for N-thiophen-2-yl-3-(2,8,16-trimethylheptadec-3-en-2-yl)thiophen-2-amine is CC(C)CCCCCCCC(C)CCCC=CC(C)(C)c1ccsc1Nc1cccs1.
What is the InChIKey of N-thiophen-2-yl-3-(2,8,16-trimethylheptadec-3-en-2-yl)thiophen-2-amine?
The InChIKey is FYSIMIUTJWPPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NS2/c1-23(2)15-10-7-6-8-11-16-24(3)17-12-9-13-20-28(4,5)25-19-22-31-27(25)29-26-18-14-21-30-26/h13-14,18-24,29H,6-12,15-17H2,1-5H3.
What are the key properties of N-thiophen-2-yl-3-(2,8,16-trimethylheptadec-3-en-2-yl)thiophen-2-amine?
N-thiophen-2-yl-3-(2,8,16-trimethylheptadec-3-en-2-yl)thiophen-2-amine has a molecular weight of 459.81 g/mol, XLogP of 10.58, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-thiophen-2-yl-3-(2,8,16-trimethylheptadec-3-en-2-yl)thiophen-2-amine is sourced from PubChem (CID 69178137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).