1-N,1-N,1-N',1-N',1-N",1-N"-hexatert-butylethane-1,1,1-triamine

C26H57N3 — CID 174059884

IUPAC1-N,1-N,1-N',1-N',1-N",1-N"-hexatert-butylethane-1,1,1-triamine
SMILESCC(C)(C)N(C(C)(C)C)C(C)(N(C(C)(C)C)C(C)(C)C)N(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H57N3/c1-20(2,3)27(21(4,5)6)26(19,28(22(7,8)9)23(10,11)12)29(24(13,14)15)25(16,17)18/h1-19H3
InChIKeyMLFAVFGZKLLTIY-UHFFFAOYSA-N
MW411.76 g/mol
LogP7.36
Rot. Bonds3

About 1-N,1-N,1-N',1-N',1-N",1-N"-hexatert-butylethane-1,1,1-triamine

1-N,1-N,1-N',1-N',1-N",1-N"-hexatert-butylethane-1,1,1-triamine (PubChem CID 174059884) has the molecular formula C26H57N3 and a molecular weight of 411.76 g/mol. Its IUPAC name is 1-N,1-N,1-N',1-N',1-N",1-N"-hexatert-butylethane-1,1,1-triamine.

Molecular Properties

Compound Name1-N,1-N,1-N',1-N',1-N",1-N"-hexatert-butylethane-1,1,1-triamine
PubChem CID174059884
Molecular FormulaC26H57N3
Molecular Weight411.76 g/mol
Exact Mass411.46
IUPAC Name1-N,1-N,1-N',1-N',1-N",1-N"-hexatert-butylethane-1,1,1-triamine
SMILESCC(C)(C)N(C(C)(C)C)C(C)(N(C(C)(C)C)C(C)(C)C)N(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H57N3/c1-20(2,3)27(21(4,5)6)26(19,28(22(7,8)9)23(10,11)12)29(24(13,14)15)25(16,17)18/h1-19H3
InChIKeyMLFAVFGZKLLTIY-UHFFFAOYSA-N
XLogP7.36
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.76
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,1-N',1-N',1-N",1-N"-hexatert-butylethane-1,1,1-triamine?
The IUPAC name of 1-N,1-N,1-N',1-N',1-N",1-N"-hexatert-butylethane-1,1,1-triamine (CID 174059884) is 1-N,1-N,1-N',1-N',1-N",1-N"-hexatert-butylethane-1,1,1-triamine.
What is the SMILES notation for 1-N,1-N,1-N',1-N',1-N",1-N"-hexatert-butylethane-1,1,1-triamine?
The canonical SMILES for 1-N,1-N,1-N',1-N',1-N",1-N"-hexatert-butylethane-1,1,1-triamine is CC(C)(C)N(C(C)(C)C)C(C)(N(C(C)(C)C)C(C)(C)C)N(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-N,1-N,1-N',1-N',1-N",1-N"-hexatert-butylethane-1,1,1-triamine?
The InChIKey is MLFAVFGZKLLTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H57N3/c1-20(2,3)27(21(4,5)6)26(19,28(22(7,8)9)23(10,11)12)29(24(13,14)15)25(16,17)18/h1-19H3.
What are the key properties of 1-N,1-N,1-N',1-N',1-N",1-N"-hexatert-butylethane-1,1,1-triamine?
1-N,1-N,1-N',1-N',1-N",1-N"-hexatert-butylethane-1,1,1-triamine has a molecular weight of 411.76 g/mol, XLogP of 7.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,1-N',1-N',1-N",1-N"-hexatert-butylethane-1,1,1-triamine is sourced from PubChem (CID 174059884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).