N-[2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]sulfanyl-1-(2H-triazol-4-yl)ethyl]-3-methylpyridin-2-amine

C21H31N5S — CID 70989605

IUPACN-[2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]sulfanyl-1-(2H-triazol-4-yl)ethyl]-3-methylpyridin-2-amine
SMILESCC/C(C)=C/CC/C(C)=C/CSCC(Nc1ncccc1C)c1cn[nH]n1
InChIInChI=1S/C21H31N5S/c1-5-16(2)8-6-9-17(3)11-13-27-15-20(19-14-23-26-25-19)24-21-18(4)10-7-12-22-21/h7-8,10-12,14,20H,5-6,9,13,15H2,1-4H3,(H,22,24)(H,23,25,26)/b16-8+,17-11+
InChIKeySPPYRTNUSMTTRE-CATZTCIUSA-N
MW385.58 g/mol
LogP5.48
Rot. Bonds11

About N-[2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]sulfanyl-1-(2H-triazol-4-yl)ethyl]-3-methylpyridin-2-amine

N-[2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]sulfanyl-1-(2H-triazol-4-yl)ethyl]-3-methylpyridin-2-amine (PubChem CID 70989605) has the molecular formula C21H31N5S and a molecular weight of 385.58 g/mol. Its IUPAC name is N-[2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]sulfanyl-1-(2H-triazol-4-yl)ethyl]-3-methylpyridin-2-amine.

Molecular Properties

Compound NameN-[2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]sulfanyl-1-(2H-triazol-4-yl)ethyl]-3-methylpyridin-2-amine
PubChem CID70989605
Molecular FormulaC21H31N5S
Molecular Weight385.58 g/mol
Exact Mass385.23
IUPAC NameN-[2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]sulfanyl-1-(2H-triazol-4-yl)ethyl]-3-methylpyridin-2-amine
SMILESCC/C(C)=C/CC/C(C)=C/CSCC(Nc1ncccc1C)c1cn[nH]n1
InChIInChI=1S/C21H31N5S/c1-5-16(2)8-6-9-17(3)11-13-27-15-20(19-14-23-26-25-19)24-21-18(4)10-7-12-22-21/h7-8,10-12,14,20H,5-6,9,13,15H2,1-4H3,(H,22,24)(H,23,25,26)/b16-8+,17-11+
InChIKeySPPYRTNUSMTTRE-CATZTCIUSA-N
XLogP5.48
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.58
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]sulfanyl-1-(2H-triazol-4-yl)ethyl]-3-methylpyridin-2-amine?
The IUPAC name of N-[2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]sulfanyl-1-(2H-triazol-4-yl)ethyl]-3-methylpyridin-2-amine (CID 70989605) is N-[2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]sulfanyl-1-(2H-triazol-4-yl)ethyl]-3-methylpyridin-2-amine.
What is the SMILES notation for N-[2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]sulfanyl-1-(2H-triazol-4-yl)ethyl]-3-methylpyridin-2-amine?
The canonical SMILES for N-[2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]sulfanyl-1-(2H-triazol-4-yl)ethyl]-3-methylpyridin-2-amine is CC/C(C)=C/CC/C(C)=C/CSCC(Nc1ncccc1C)c1cn[nH]n1.
What is the InChIKey of N-[2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]sulfanyl-1-(2H-triazol-4-yl)ethyl]-3-methylpyridin-2-amine?
The InChIKey is SPPYRTNUSMTTRE-CATZTCIUSA-N. The full InChI is InChI=1S/C21H31N5S/c1-5-16(2)8-6-9-17(3)11-13-27-15-20(19-14-23-26-25-19)24-21-18(4)10-7-12-22-21/h7-8,10-12,14,20H,5-6,9,13,15H2,1-4H3,(H,22,24)(H,23,25,26)/b16-8+,17-11+.
What are the key properties of N-[2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]sulfanyl-1-(2H-triazol-4-yl)ethyl]-3-methylpyridin-2-amine?
N-[2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]sulfanyl-1-(2H-triazol-4-yl)ethyl]-3-methylpyridin-2-amine has a molecular weight of 385.58 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]sulfanyl-1-(2H-triazol-4-yl)ethyl]-3-methylpyridin-2-amine is sourced from PubChem (CID 70989605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).