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

C26H36N14 — CID 102293264

IUPACN,N,N',N'-tetrakis[(1-prop-2-enyltriazol-4-yl)methyl]ethane-1,2-diamine
SMILESC=CCn1cc(CN(CCN(Cc2cn(CC=C)nn2)Cc2cn(CC=C)nn2)Cc2cn(CC=C)nn2)nn1
InChIInChI=1S/C26H36N14/c1-5-9-37-19-23(27-31-37)15-35(16-24-20-38(10-6-2)32-28-24)13-14-36(17-25-21-39(11-7-3)33-29-25)18-26-22-40(12-8-4)34-30-26/h5-8,19-22H,1-4,9-18H2
InChIKeyLDPKTSUTQWXFDN-UHFFFAOYSA-N
MW544.67 g/mol
LogP1.50
Rot. Bonds19

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

N,N,N',N'-tetrakis[(1-prop-2-enyltriazol-4-yl)methyl]ethane-1,2-diamine (PubChem CID 102293264) has the molecular formula C26H36N14 and a molecular weight of 544.67 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[(1-prop-2-enyltriazol-4-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[(1-prop-2-enyltriazol-4-yl)methyl]ethane-1,2-diamine
PubChem CID102293264
Molecular FormulaC26H36N14
Molecular Weight544.67 g/mol
Exact Mass544.32
IUPAC NameN,N,N',N'-tetrakis[(1-prop-2-enyltriazol-4-yl)methyl]ethane-1,2-diamine
SMILESC=CCn1cc(CN(CCN(Cc2cn(CC=C)nn2)Cc2cn(CC=C)nn2)Cc2cn(CC=C)nn2)nn1
InChIInChI=1S/C26H36N14/c1-5-9-37-19-23(27-31-37)15-35(16-24-20-38(10-6-2)32-28-24)13-14-36(17-25-21-39(11-7-3)33-29-25)18-26-22-40(12-8-4)34-30-26/h5-8,19-22H,1-4,9-18H2
InChIKeyLDPKTSUTQWXFDN-UHFFFAOYSA-N
XLogP1.50
TPSA129.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 N,N,N',N'-tetrakis[(1-prop-2-enyltriazol-4-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N,N,N',N'-tetrakis[(1-prop-2-enyltriazol-4-yl)methyl]ethane-1,2-diamine (CID 102293264) is N,N,N',N'-tetrakis[(1-prop-2-enyltriazol-4-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[(1-prop-2-enyltriazol-4-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[(1-prop-2-enyltriazol-4-yl)methyl]ethane-1,2-diamine is C=CCn1cc(CN(CCN(Cc2cn(CC=C)nn2)Cc2cn(CC=C)nn2)Cc2cn(CC=C)nn2)nn1.
What is the InChIKey of N,N,N',N'-tetrakis[(1-prop-2-enyltriazol-4-yl)methyl]ethane-1,2-diamine?
The InChIKey is LDPKTSUTQWXFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N14/c1-5-9-37-19-23(27-31-37)15-35(16-24-20-38(10-6-2)32-28-24)13-14-36(17-25-21-39(11-7-3)33-29-25)18-26-22-40(12-8-4)34-30-26/h5-8,19-22H,1-4,9-18H2.
What are the key properties of N,N,N',N'-tetrakis[(1-prop-2-enyltriazol-4-yl)methyl]ethane-1,2-diamine?
N,N,N',N'-tetrakis[(1-prop-2-enyltriazol-4-yl)methyl]ethane-1,2-diamine has a molecular weight of 544.67 g/mol, XLogP of 1.50, 19 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-prop-2-enyltriazol-4-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 102293264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).