1-(1-octyltriazol-4-yl)-N,N-bis[(1-octyltriazol-4-yl)methyl]methanamine

C33H60N10 — CID 139251713

IUPAC1-(1-octyltriazol-4-yl)-N,N-bis[(1-octyltriazol-4-yl)methyl]methanamine
SMILESCCCCCCCCn1cc(CN(Cc2cn(CCCCCCCC)nn2)Cc2cn(CCCCCCCC)nn2)nn1
InChIInChI=1S/C33H60N10/c1-4-7-10-13-16-19-22-41-28-31(34-37-41)25-40(26-32-29-42(38-35-32)23-20-17-14-11-8-5-2)27-33-30-43(39-36-33)24-21-18-15-12-9-6-3/h28-30H,4-27H2,1-3H3
InChIKeyMCNCQOTWKWIACQ-UHFFFAOYSA-N
MW596.91 g/mol
LogP7.74
Rot. Bonds27

About 1-(1-octyltriazol-4-yl)-N,N-bis[(1-octyltriazol-4-yl)methyl]methanamine

1-(1-octyltriazol-4-yl)-N,N-bis[(1-octyltriazol-4-yl)methyl]methanamine (PubChem CID 139251713) has the molecular formula C33H60N10 and a molecular weight of 596.91 g/mol. Its IUPAC name is 1-(1-octyltriazol-4-yl)-N,N-bis[(1-octyltriazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1-octyltriazol-4-yl)-N,N-bis[(1-octyltriazol-4-yl)methyl]methanamine
PubChem CID139251713
Molecular FormulaC33H60N10
Molecular Weight596.91 g/mol
Exact Mass596.50
IUPAC Name1-(1-octyltriazol-4-yl)-N,N-bis[(1-octyltriazol-4-yl)methyl]methanamine
SMILESCCCCCCCCn1cc(CN(Cc2cn(CCCCCCCC)nn2)Cc2cn(CCCCCCCC)nn2)nn1
InChIInChI=1S/C33H60N10/c1-4-7-10-13-16-19-22-41-28-31(34-37-41)25-40(26-32-29-42(38-35-32)23-20-17-14-11-8-5-2)27-33-30-43(39-36-33)24-21-18-15-12-9-6-3/h28-30H,4-27H2,1-3H3
InChIKeyMCNCQOTWKWIACQ-UHFFFAOYSA-N
XLogP7.74
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.91
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-octyltriazol-4-yl)-N,N-bis[(1-octyltriazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(1-octyltriazol-4-yl)-N,N-bis[(1-octyltriazol-4-yl)methyl]methanamine (CID 139251713) is 1-(1-octyltriazol-4-yl)-N,N-bis[(1-octyltriazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(1-octyltriazol-4-yl)-N,N-bis[(1-octyltriazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(1-octyltriazol-4-yl)-N,N-bis[(1-octyltriazol-4-yl)methyl]methanamine is CCCCCCCCn1cc(CN(Cc2cn(CCCCCCCC)nn2)Cc2cn(CCCCCCCC)nn2)nn1.
What is the InChIKey of 1-(1-octyltriazol-4-yl)-N,N-bis[(1-octyltriazol-4-yl)methyl]methanamine?
The InChIKey is MCNCQOTWKWIACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60N10/c1-4-7-10-13-16-19-22-41-28-31(34-37-41)25-40(26-32-29-42(38-35-32)23-20-17-14-11-8-5-2)27-33-30-43(39-36-33)24-21-18-15-12-9-6-3/h28-30H,4-27H2,1-3H3.
What are the key properties of 1-(1-octyltriazol-4-yl)-N,N-bis[(1-octyltriazol-4-yl)methyl]methanamine?
1-(1-octyltriazol-4-yl)-N,N-bis[(1-octyltriazol-4-yl)methyl]methanamine has a molecular weight of 596.91 g/mol, XLogP of 7.74, 27 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-octyltriazol-4-yl)-N,N-bis[(1-octyltriazol-4-yl)methyl]methanamine is sourced from PubChem (CID 139251713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).