N-[2-[bis(prop-2-enyl)amino]ethyl]-N-[bis(1,2,4-triazol-1-yl)methyl]-N',N'-bis(prop-2-enyl)ethane-1,2-diamine

C21H33N9 — CID 69328529

IUPACN-[2-[bis(prop-2-enyl)amino]ethyl]-N-[bis(1,2,4-triazol-1-yl)methyl]-N',N'-bis(prop-2-enyl)ethane-1,2-diamine
SMILESC=CCN(CC=C)CCN(CCN(CC=C)CC=C)C(n1cncn1)n1cncn1
InChIInChI=1S/C21H33N9/c1-5-9-26(10-6-2)13-15-28(16-14-27(11-7-3)12-8-4)21(29-19-22-17-24-29)30-20-23-18-25-30/h5-8,17-21H,1-4,9-16H2
InChIKeyXVTOVKWLPVMRKD-UHFFFAOYSA-N
MW411.56 g/mol
LogP1.52
Rot. Bonds17

About N-[2-[bis(prop-2-enyl)amino]ethyl]-N-[bis(1,2,4-triazol-1-yl)methyl]-N',N'-bis(prop-2-enyl)ethane-1,2-diamine

N-[2-[bis(prop-2-enyl)amino]ethyl]-N-[bis(1,2,4-triazol-1-yl)methyl]-N',N'-bis(prop-2-enyl)ethane-1,2-diamine (PubChem CID 69328529) has the molecular formula C21H33N9 and a molecular weight of 411.56 g/mol. Its IUPAC name is N-[2-[bis(prop-2-enyl)amino]ethyl]-N-[bis(1,2,4-triazol-1-yl)methyl]-N',N'-bis(prop-2-enyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[bis(prop-2-enyl)amino]ethyl]-N-[bis(1,2,4-triazol-1-yl)methyl]-N',N'-bis(prop-2-enyl)ethane-1,2-diamine
PubChem CID69328529
Molecular FormulaC21H33N9
Molecular Weight411.56 g/mol
Exact Mass411.29
IUPAC NameN-[2-[bis(prop-2-enyl)amino]ethyl]-N-[bis(1,2,4-triazol-1-yl)methyl]-N',N'-bis(prop-2-enyl)ethane-1,2-diamine
SMILESC=CCN(CC=C)CCN(CCN(CC=C)CC=C)C(n1cncn1)n1cncn1
InChIInChI=1S/C21H33N9/c1-5-9-26(10-6-2)13-15-28(16-14-27(11-7-3)12-8-4)21(29-19-22-17-24-29)30-20-23-18-25-30/h5-8,17-21H,1-4,9-16H2
InChIKeyXVTOVKWLPVMRKD-UHFFFAOYSA-N
XLogP1.52
TPSA71.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[2-[bis(prop-2-enyl)amino]ethyl]-N-[bis(1,2,4-triazol-1-yl)methyl]-N',N'-bis(prop-2-enyl)ethane-1,2-diamine?
The IUPAC name of N-[2-[bis(prop-2-enyl)amino]ethyl]-N-[bis(1,2,4-triazol-1-yl)methyl]-N',N'-bis(prop-2-enyl)ethane-1,2-diamine (CID 69328529) is N-[2-[bis(prop-2-enyl)amino]ethyl]-N-[bis(1,2,4-triazol-1-yl)methyl]-N',N'-bis(prop-2-enyl)ethane-1,2-diamine.
What is the SMILES notation for N-[2-[bis(prop-2-enyl)amino]ethyl]-N-[bis(1,2,4-triazol-1-yl)methyl]-N',N'-bis(prop-2-enyl)ethane-1,2-diamine?
The canonical SMILES for N-[2-[bis(prop-2-enyl)amino]ethyl]-N-[bis(1,2,4-triazol-1-yl)methyl]-N',N'-bis(prop-2-enyl)ethane-1,2-diamine is C=CCN(CC=C)CCN(CCN(CC=C)CC=C)C(n1cncn1)n1cncn1.
What is the InChIKey of N-[2-[bis(prop-2-enyl)amino]ethyl]-N-[bis(1,2,4-triazol-1-yl)methyl]-N',N'-bis(prop-2-enyl)ethane-1,2-diamine?
The InChIKey is XVTOVKWLPVMRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N9/c1-5-9-26(10-6-2)13-15-28(16-14-27(11-7-3)12-8-4)21(29-19-22-17-24-29)30-20-23-18-25-30/h5-8,17-21H,1-4,9-16H2.
What are the key properties of N-[2-[bis(prop-2-enyl)amino]ethyl]-N-[bis(1,2,4-triazol-1-yl)methyl]-N',N'-bis(prop-2-enyl)ethane-1,2-diamine?
N-[2-[bis(prop-2-enyl)amino]ethyl]-N-[bis(1,2,4-triazol-1-yl)methyl]-N',N'-bis(prop-2-enyl)ethane-1,2-diamine has a molecular weight of 411.56 g/mol, XLogP of 1.52, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(prop-2-enyl)amino]ethyl]-N-[bis(1,2,4-triazol-1-yl)methyl]-N',N'-bis(prop-2-enyl)ethane-1,2-diamine is sourced from PubChem (CID 69328529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).