1-N,3-N-bis(2-ethylhexyl)-3-N,2-dimethylpropane-1,2,3-triamine;hydrochloride

C21H48ClN3 — CID 155887654

IUPAC1-N,3-N-bis(2-ethylhexyl)-3-N,2-dimethylpropane-1,2,3-triamine;hydrochloride
SMILESCCCCC(CC)CNCC(C)(N)CN(C)CC(CC)CCCC.Cl
InChIInChI=1S/C21H47N3.ClH/c1-7-11-13-19(9-3)15-23-17-21(5,22)18-24(6)16-20(10-4)14-12-8-2;/h19-20,23H,7-18,22H2,1-6H3;1H
InChIKeyLXERMGGHKNFGQA-UHFFFAOYSA-N
MW378.09 g/mol
LogP5.08
Rot. Bonds16

About 1-N,3-N-bis(2-ethylhexyl)-3-N,2-dimethylpropane-1,2,3-triamine;hydrochloride

1-N,3-N-bis(2-ethylhexyl)-3-N,2-dimethylpropane-1,2,3-triamine;hydrochloride (PubChem CID 155887654) has the molecular formula C21H48ClN3 and a molecular weight of 378.09 g/mol. Its IUPAC name is 1-N,3-N-bis(2-ethylhexyl)-3-N,2-dimethylpropane-1,2,3-triamine;hydrochloride.

Molecular Properties

Compound Name1-N,3-N-bis(2-ethylhexyl)-3-N,2-dimethylpropane-1,2,3-triamine;hydrochloride
PubChem CID155887654
Molecular FormulaC21H48ClN3
Molecular Weight378.09 g/mol
Exact Mass377.35
IUPAC Name1-N,3-N-bis(2-ethylhexyl)-3-N,2-dimethylpropane-1,2,3-triamine;hydrochloride
SMILESCCCCC(CC)CNCC(C)(N)CN(C)CC(CC)CCCC.Cl
InChIInChI=1S/C21H47N3.ClH/c1-7-11-13-19(9-3)15-23-17-21(5,22)18-24(6)16-20(10-4)14-12-8-2;/h19-20,23H,7-18,22H2,1-6H3;1H
InChIKeyLXERMGGHKNFGQA-UHFFFAOYSA-N
XLogP5.08
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.09
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2-ethylhexyl)-3-N,2-dimethylpropane-1,2,3-triamine;hydrochloride?
The IUPAC name of 1-N,3-N-bis(2-ethylhexyl)-3-N,2-dimethylpropane-1,2,3-triamine;hydrochloride (CID 155887654) is 1-N,3-N-bis(2-ethylhexyl)-3-N,2-dimethylpropane-1,2,3-triamine;hydrochloride.
What is the SMILES notation for 1-N,3-N-bis(2-ethylhexyl)-3-N,2-dimethylpropane-1,2,3-triamine;hydrochloride?
The canonical SMILES for 1-N,3-N-bis(2-ethylhexyl)-3-N,2-dimethylpropane-1,2,3-triamine;hydrochloride is CCCCC(CC)CNCC(C)(N)CN(C)CC(CC)CCCC.Cl.
What is the InChIKey of 1-N,3-N-bis(2-ethylhexyl)-3-N,2-dimethylpropane-1,2,3-triamine;hydrochloride?
The InChIKey is LXERMGGHKNFGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H47N3.ClH/c1-7-11-13-19(9-3)15-23-17-21(5,22)18-24(6)16-20(10-4)14-12-8-2;/h19-20,23H,7-18,22H2,1-6H3;1H.
What are the key properties of 1-N,3-N-bis(2-ethylhexyl)-3-N,2-dimethylpropane-1,2,3-triamine;hydrochloride?
1-N,3-N-bis(2-ethylhexyl)-3-N,2-dimethylpropane-1,2,3-triamine;hydrochloride has a molecular weight of 378.09 g/mol, XLogP of 5.08, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2-ethylhexyl)-3-N,2-dimethylpropane-1,2,3-triamine;hydrochloride is sourced from PubChem (CID 155887654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).