1-N,1-N,1-N-tris(2-aminoethyl)ethane-1,1,1-tricarboxamide

C11H24N6O3 — CID 15388023

IUPAC1-N,1-N,1-N-tris(2-aminoethyl)ethane-1,1,1-tricarboxamide
SMILESCC(C(=O)NCCN)(C(=O)NCCN)C(=O)NCCN
InChIInChI=1S/C11H24N6O3/c1-11(8(18)15-5-2-12,9(19)16-6-3-13)10(20)17-7-4-14/h2-7,12-14H2,1H3,(H,15,18)(H,16,19)(H,17,20)
InChIKeyMARBGILSPHPCRW-UHFFFAOYSA-N
MW288.35 g/mol
LogP-3.78
Rot. Bonds9

About 1-N,1-N,1-N-tris(2-aminoethyl)ethane-1,1,1-tricarboxamide

1-N,1-N,1-N-tris(2-aminoethyl)ethane-1,1,1-tricarboxamide (PubChem CID 15388023) has the molecular formula C11H24N6O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-N,1-N,1-N-tris(2-aminoethyl)ethane-1,1,1-tricarboxamide.

Molecular Properties

Compound Name1-N,1-N,1-N-tris(2-aminoethyl)ethane-1,1,1-tricarboxamide
PubChem CID15388023
Molecular FormulaC11H24N6O3
Molecular Weight288.35 g/mol
Exact Mass288.19
IUPAC Name1-N,1-N,1-N-tris(2-aminoethyl)ethane-1,1,1-tricarboxamide
SMILESCC(C(=O)NCCN)(C(=O)NCCN)C(=O)NCCN
InChIInChI=1S/C11H24N6O3/c1-11(8(18)15-5-2-12,9(19)16-6-3-13)10(20)17-7-4-14/h2-7,12-14H2,1H3,(H,15,18)(H,16,19)(H,17,20)
InChIKeyMARBGILSPHPCRW-UHFFFAOYSA-N
XLogP-3.78
TPSA165.36 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.35
LogP ≤ 5-3.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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bis[3-(2-aminoethylamino)-2,2-dimethyl-3-oxopropyl] oxalate
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CID 90944111
N-(2-aminoethyl)-3,3-dimethyl-2-propan-2-ylbutanamide
CID 166908184
methyl N-(2-aminoethyl)carbamate;propane
CID 160898455
N-(2-aminoethyl)-2,2-diethyloctanamide;hydrofluoride
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4-(2-aminoethylamino)-2,2-dimethyl-4-oxobutanoic acid
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CID 62677618

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,1-N-tris(2-aminoethyl)ethane-1,1,1-tricarboxamide?
The IUPAC name of 1-N,1-N,1-N-tris(2-aminoethyl)ethane-1,1,1-tricarboxamide (CID 15388023) is 1-N,1-N,1-N-tris(2-aminoethyl)ethane-1,1,1-tricarboxamide.
What is the SMILES notation for 1-N,1-N,1-N-tris(2-aminoethyl)ethane-1,1,1-tricarboxamide?
The canonical SMILES for 1-N,1-N,1-N-tris(2-aminoethyl)ethane-1,1,1-tricarboxamide is CC(C(=O)NCCN)(C(=O)NCCN)C(=O)NCCN.
What is the InChIKey of 1-N,1-N,1-N-tris(2-aminoethyl)ethane-1,1,1-tricarboxamide?
The InChIKey is MARBGILSPHPCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N6O3/c1-11(8(18)15-5-2-12,9(19)16-6-3-13)10(20)17-7-4-14/h2-7,12-14H2,1H3,(H,15,18)(H,16,19)(H,17,20).
What are the key properties of 1-N,1-N,1-N-tris(2-aminoethyl)ethane-1,1,1-tricarboxamide?
1-N,1-N,1-N-tris(2-aminoethyl)ethane-1,1,1-tricarboxamide has a molecular weight of 288.35 g/mol, XLogP of -3.78, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,1-N-tris(2-aminoethyl)ethane-1,1,1-tricarboxamide is sourced from PubChem (CID 15388023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).