N,N,N',N'-tetrakis[(1-octyltriazol-4-yl)methyl]ethane-1,2-diamine

C46H84N14 — CID 102293262

IUPACN,N,N',N'-tetrakis[(1-octyltriazol-4-yl)methyl]ethane-1,2-diamine
SMILESCCCCCCCCn1cc(CN(CCN(Cc2cn(CCCCCCCC)nn2)Cc2cn(CCCCCCCC)nn2)Cc2cn(CCCCCCCC)nn2)nn1
InChIInChI=1S/C46H84N14/c1-5-9-13-17-21-25-29-57-39-43(47-51-57)35-55(36-44-40-58(52-48-44)30-26-22-18-14-10-6-2)33-34-56(37-45-41-59(53-49-45)31-27-23-19-15-11-7-3)38-46-42-60(54-50-46)32-28-24-20-16-12-8-4/h39-42H,5-38H2,1-4H3
InChIKeyNHQIUGOGBXOCLU-UHFFFAOYSA-N
MW833.28 g/mol
LogP10.20
Rot. Bonds39

About N,N,N',N'-tetrakis[(1-octyltriazol-4-yl)methyl]ethane-1,2-diamine

N,N,N',N'-tetrakis[(1-octyltriazol-4-yl)methyl]ethane-1,2-diamine (PubChem CID 102293262) has the molecular formula C46H84N14 and a molecular weight of 833.28 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[(1-octyltriazol-4-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[(1-octyltriazol-4-yl)methyl]ethane-1,2-diamine
PubChem CID102293262
Molecular FormulaC46H84N14
Molecular Weight833.28 g/mol
Exact Mass832.70
IUPAC NameN,N,N',N'-tetrakis[(1-octyltriazol-4-yl)methyl]ethane-1,2-diamine
SMILESCCCCCCCCn1cc(CN(CCN(Cc2cn(CCCCCCCC)nn2)Cc2cn(CCCCCCCC)nn2)Cc2cn(CCCCCCCC)nn2)nn1
InChIInChI=1S/C46H84N14/c1-5-9-13-17-21-25-29-57-39-43(47-51-57)35-55(36-44-40-58(52-48-44)30-26-22-18-14-10-6-2)33-34-56(37-45-41-59(53-49-45)31-27-23-19-15-11-7-3)38-46-42-60(54-50-46)32-28-24-20-16-12-8-4/h39-42H,5-38H2,1-4H3
InChIKeyNHQIUGOGBXOCLU-UHFFFAOYSA-N
XLogP10.20
TPSA129.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds39
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.28
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 N,N,N',N'-tetrakis[(1-octyltriazol-4-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N,N,N',N'-tetrakis[(1-octyltriazol-4-yl)methyl]ethane-1,2-diamine (CID 102293262) is N,N,N',N'-tetrakis[(1-octyltriazol-4-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[(1-octyltriazol-4-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[(1-octyltriazol-4-yl)methyl]ethane-1,2-diamine is CCCCCCCCn1cc(CN(CCN(Cc2cn(CCCCCCCC)nn2)Cc2cn(CCCCCCCC)nn2)Cc2cn(CCCCCCCC)nn2)nn1.
What is the InChIKey of N,N,N',N'-tetrakis[(1-octyltriazol-4-yl)methyl]ethane-1,2-diamine?
The InChIKey is NHQIUGOGBXOCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H84N14/c1-5-9-13-17-21-25-29-57-39-43(47-51-57)35-55(36-44-40-58(52-48-44)30-26-22-18-14-10-6-2)33-34-56(37-45-41-59(53-49-45)31-27-23-19-15-11-7-3)38-46-42-60(54-50-46)32-28-24-20-16-12-8-4/h39-42H,5-38H2,1-4H3.
What are the key properties of N,N,N',N'-tetrakis[(1-octyltriazol-4-yl)methyl]ethane-1,2-diamine?
N,N,N',N'-tetrakis[(1-octyltriazol-4-yl)methyl]ethane-1,2-diamine has a molecular weight of 833.28 g/mol, XLogP of 10.20, 39 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrakis[(1-octyltriazol-4-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 102293262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).