2-[4-[(dimethylamino)methyl]triazol-1-yl]-N,N-bis[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]ethanamine

C21H39N13 — CID 139251714

IUPAC2-[4-[(dimethylamino)methyl]triazol-1-yl]-N,N-bis[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]ethanamine
SMILESCN(C)Cc1cn(CCN(CCn2cc(CN(C)C)nn2)CCn2cc(CN(C)C)nn2)nn1
InChIInChI=1S/C21H39N13/c1-28(2)13-19-16-32(25-22-19)10-7-31(8-11-33-17-20(23-26-33)14-29(3)4)9-12-34-18-21(24-27-34)15-30(5)6/h16-18H,7-15H2,1-6H3
InChIKeyDTLWWIJQBSESKC-UHFFFAOYSA-N
MW473.63 g/mol
LogP-0.65
Rot. Bonds15

About 2-[4-[(dimethylamino)methyl]triazol-1-yl]-N,N-bis[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]ethanamine

2-[4-[(dimethylamino)methyl]triazol-1-yl]-N,N-bis[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]ethanamine (PubChem CID 139251714) has the molecular formula C21H39N13 and a molecular weight of 473.63 g/mol. Its IUPAC name is 2-[4-[(dimethylamino)methyl]triazol-1-yl]-N,N-bis[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]ethanamine.

Molecular Properties

Compound Name2-[4-[(dimethylamino)methyl]triazol-1-yl]-N,N-bis[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]ethanamine
PubChem CID139251714
Molecular FormulaC21H39N13
Molecular Weight473.63 g/mol
Exact Mass473.35
IUPAC Name2-[4-[(dimethylamino)methyl]triazol-1-yl]-N,N-bis[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]ethanamine
SMILESCN(C)Cc1cn(CCN(CCn2cc(CN(C)C)nn2)CCn2cc(CN(C)C)nn2)nn1
InChIInChI=1S/C21H39N13/c1-28(2)13-19-16-32(25-22-19)10-7-31(8-11-33-17-20(23-26-33)14-29(3)4)9-12-34-18-21(24-27-34)15-30(5)6/h16-18H,7-15H2,1-6H3
InChIKeyDTLWWIJQBSESKC-UHFFFAOYSA-N
XLogP-0.65
TPSA105.09 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.63
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(dimethylamino)methyl]triazol-1-yl]-N,N-bis[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]ethanamine?
The IUPAC name of 2-[4-[(dimethylamino)methyl]triazol-1-yl]-N,N-bis[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]ethanamine (CID 139251714) is 2-[4-[(dimethylamino)methyl]triazol-1-yl]-N,N-bis[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]ethanamine.
What is the SMILES notation for 2-[4-[(dimethylamino)methyl]triazol-1-yl]-N,N-bis[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]ethanamine?
The canonical SMILES for 2-[4-[(dimethylamino)methyl]triazol-1-yl]-N,N-bis[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]ethanamine is CN(C)Cc1cn(CCN(CCn2cc(CN(C)C)nn2)CCn2cc(CN(C)C)nn2)nn1.
What is the InChIKey of 2-[4-[(dimethylamino)methyl]triazol-1-yl]-N,N-bis[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]ethanamine?
The InChIKey is DTLWWIJQBSESKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N13/c1-28(2)13-19-16-32(25-22-19)10-7-31(8-11-33-17-20(23-26-33)14-29(3)4)9-12-34-18-21(24-27-34)15-30(5)6/h16-18H,7-15H2,1-6H3.
What are the key properties of 2-[4-[(dimethylamino)methyl]triazol-1-yl]-N,N-bis[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]ethanamine?
2-[4-[(dimethylamino)methyl]triazol-1-yl]-N,N-bis[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]ethanamine has a molecular weight of 473.63 g/mol, XLogP of -0.65, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(dimethylamino)methyl]triazol-1-yl]-N,N-bis[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]ethanamine is sourced from PubChem (CID 139251714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).