1-[1-(17-ethyl-18-methylcyclotetratriaconta-10,13,22,25-tetraen-1-yl)triazol-4-yl]-N,N-dimethylmethanamine

C42H74N4 — CID 123964775

IUPAC1-[1-(17-ethyl-18-methylcyclotetratriaconta-10,13,22,25-tetraen-1-yl)triazol-4-yl]-N,N-dimethylmethanamine
SMILESCCC1CCC=CCC=CCCCCCCCCC(n2cc(CN(C)C)nn2)CCCCCCCCC=CCC=CCCCC1C
InChIInChI=1S/C42H74N4/c1-5-40-34-30-26-22-18-14-10-8-12-16-20-24-28-32-36-42(46-38-41(43-44-46)37-45(3)4)35-31-27-23-19-15-11-7-6-9-13-17-21-25-29-33-39(40)2/h6,9-10,14,17,21-22,26,38-40,42H,5,7-8,11-13,15-16,18-20,23-25,27-37H2,1-4H3
InChIKeyIYHKOZSBTAUJFM-UHFFFAOYSA-N
MW635.08 g/mol
LogP12.75
Rot. Bonds4

About 1-[1-(17-ethyl-18-methylcyclotetratriaconta-10,13,22,25-tetraen-1-yl)triazol-4-yl]-N,N-dimethylmethanamine

1-[1-(17-ethyl-18-methylcyclotetratriaconta-10,13,22,25-tetraen-1-yl)triazol-4-yl]-N,N-dimethylmethanamine (PubChem CID 123964775) has the molecular formula C42H74N4 and a molecular weight of 635.08 g/mol. Its IUPAC name is 1-[1-(17-ethyl-18-methylcyclotetratriaconta-10,13,22,25-tetraen-1-yl)triazol-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[1-(17-ethyl-18-methylcyclotetratriaconta-10,13,22,25-tetraen-1-yl)triazol-4-yl]-N,N-dimethylmethanamine
PubChem CID123964775
Molecular FormulaC42H74N4
Molecular Weight635.08 g/mol
Exact Mass634.59
IUPAC Name1-[1-(17-ethyl-18-methylcyclotetratriaconta-10,13,22,25-tetraen-1-yl)triazol-4-yl]-N,N-dimethylmethanamine
SMILESCCC1CCC=CCC=CCCCCCCCCC(n2cc(CN(C)C)nn2)CCCCCCCCC=CCC=CCCCC1C
InChIInChI=1S/C42H74N4/c1-5-40-34-30-26-22-18-14-10-8-12-16-20-24-28-32-36-42(46-38-41(43-44-46)37-45(3)4)35-31-27-23-19-15-11-7-6-9-13-17-21-25-29-33-39(40)2/h6,9-10,14,17,21-22,26,38-40,42H,5,7-8,11-13,15-16,18-20,23-25,27-37H2,1-4H3
InChIKeyIYHKOZSBTAUJFM-UHFFFAOYSA-N
XLogP12.75
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.08
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(17-ethyl-18-methylcyclotetratriaconta-10,13,22,25-tetraen-1-yl)triazol-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[1-(17-ethyl-18-methylcyclotetratriaconta-10,13,22,25-tetraen-1-yl)triazol-4-yl]-N,N-dimethylmethanamine (CID 123964775) is 1-[1-(17-ethyl-18-methylcyclotetratriaconta-10,13,22,25-tetraen-1-yl)triazol-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[1-(17-ethyl-18-methylcyclotetratriaconta-10,13,22,25-tetraen-1-yl)triazol-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[1-(17-ethyl-18-methylcyclotetratriaconta-10,13,22,25-tetraen-1-yl)triazol-4-yl]-N,N-dimethylmethanamine is CCC1CCC=CCC=CCCCCCCCCC(n2cc(CN(C)C)nn2)CCCCCCCCC=CCC=CCCCC1C.
What is the InChIKey of 1-[1-(17-ethyl-18-methylcyclotetratriaconta-10,13,22,25-tetraen-1-yl)triazol-4-yl]-N,N-dimethylmethanamine?
The InChIKey is IYHKOZSBTAUJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74N4/c1-5-40-34-30-26-22-18-14-10-8-12-16-20-24-28-32-36-42(46-38-41(43-44-46)37-45(3)4)35-31-27-23-19-15-11-7-6-9-13-17-21-25-29-33-39(40)2/h6,9-10,14,17,21-22,26,38-40,42H,5,7-8,11-13,15-16,18-20,23-25,27-37H2,1-4H3.
What are the key properties of 1-[1-(17-ethyl-18-methylcyclotetratriaconta-10,13,22,25-tetraen-1-yl)triazol-4-yl]-N,N-dimethylmethanamine?
1-[1-(17-ethyl-18-methylcyclotetratriaconta-10,13,22,25-tetraen-1-yl)triazol-4-yl]-N,N-dimethylmethanamine has a molecular weight of 635.08 g/mol, XLogP of 12.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(17-ethyl-18-methylcyclotetratriaconta-10,13,22,25-tetraen-1-yl)triazol-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 123964775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).