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

C62H116N14 — CID 102293261

IUPACN,N,N',N'-tetrakis[(1-dodecyltriazol-4-yl)methyl]ethane-1,2-diamine
SMILESCCCCCCCCCCCCn1cc(CN(CCN(Cc2cn(CCCCCCCCCCCC)nn2)Cc2cn(CCCCCCCCCCCC)nn2)Cc2cn(CCCCCCCCCCCC)nn2)nn1
InChIInChI=1S/C62H116N14/c1-5-9-13-17-21-25-29-33-37-41-45-73-55-59(63-67-73)51-71(52-60-56-74(68-64-60)46-42-38-34-30-26-22-18-14-10-6-2)49-50-72(53-61-57-75(69-65-61)47-43-39-35-31-27-23-19-15-11-7-3)54-62-58-76(70-66-62)48-44-40-36-32-28-24-20-16-12-8-4/h55-58H,5-54H2,1-4H3
InChIKeySAIPNKHNFIRBMF-UHFFFAOYSA-N
MW1057.71 g/mol
LogP16.44
Rot. Bonds55

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

N,N,N',N'-tetrakis[(1-dodecyltriazol-4-yl)methyl]ethane-1,2-diamine (PubChem CID 102293261) has the molecular formula C62H116N14 and a molecular weight of 1057.71 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[(1-dodecyltriazol-4-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[(1-dodecyltriazol-4-yl)methyl]ethane-1,2-diamine
PubChem CID102293261
Molecular FormulaC62H116N14
Molecular Weight1057.71 g/mol
Exact Mass1056.95
IUPAC NameN,N,N',N'-tetrakis[(1-dodecyltriazol-4-yl)methyl]ethane-1,2-diamine
SMILESCCCCCCCCCCCCn1cc(CN(CCN(Cc2cn(CCCCCCCCCCCC)nn2)Cc2cn(CCCCCCCCCCCC)nn2)Cc2cn(CCCCCCCCCCCC)nn2)nn1
InChIInChI=1S/C62H116N14/c1-5-9-13-17-21-25-29-33-37-41-45-73-55-59(63-67-73)51-71(52-60-56-74(68-64-60)46-42-38-34-30-26-22-18-14-10-6-2)49-50-72(53-61-57-75(69-65-61)47-43-39-35-31-27-23-19-15-11-7-3)54-62-58-76(70-66-62)48-44-40-36-32-28-24-20-16-12-8-4/h55-58H,5-54H2,1-4H3
InChIKeySAIPNKHNFIRBMF-UHFFFAOYSA-N
XLogP16.44
TPSA129.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds55
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.71
LogP ≤ 516.44
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-dodecyltriazol-4-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N,N,N',N'-tetrakis[(1-dodecyltriazol-4-yl)methyl]ethane-1,2-diamine (CID 102293261) is N,N,N',N'-tetrakis[(1-dodecyltriazol-4-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[(1-dodecyltriazol-4-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[(1-dodecyltriazol-4-yl)methyl]ethane-1,2-diamine is CCCCCCCCCCCCn1cc(CN(CCN(Cc2cn(CCCCCCCCCCCC)nn2)Cc2cn(CCCCCCCCCCCC)nn2)Cc2cn(CCCCCCCCCCCC)nn2)nn1.
What is the InChIKey of N,N,N',N'-tetrakis[(1-dodecyltriazol-4-yl)methyl]ethane-1,2-diamine?
The InChIKey is SAIPNKHNFIRBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H116N14/c1-5-9-13-17-21-25-29-33-37-41-45-73-55-59(63-67-73)51-71(52-60-56-74(68-64-60)46-42-38-34-30-26-22-18-14-10-6-2)49-50-72(53-61-57-75(69-65-61)47-43-39-35-31-27-23-19-15-11-7-3)54-62-58-76(70-66-62)48-44-40-36-32-28-24-20-16-12-8-4/h55-58H,5-54H2,1-4H3.
What are the key properties of N,N,N',N'-tetrakis[(1-dodecyltriazol-4-yl)methyl]ethane-1,2-diamine?
N,N,N',N'-tetrakis[(1-dodecyltriazol-4-yl)methyl]ethane-1,2-diamine has a molecular weight of 1057.71 g/mol, XLogP of 16.44, 55 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-dodecyltriazol-4-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 102293261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).