N'-(2-aminoethyl)ethane-1,2-diamine;6-aminohexanoic acid;2-methylidenebutanedioic acid

C15H32N4O6 — CID 6455662

IUPACN'-(2-aminoethyl)ethane-1,2-diamine;6-aminohexanoic acid;2-methylidenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O.NCCCCCC(=O)O.NCCNCCN
InChIInChI=1S/C6H13NO2.C5H6O4.C4H13N3/c7-5-3-1-2-4-6(8)9;1-3(5(8)9)2-4(6)7;5-1-3-7-4-2-6/h1-5,7H2,(H,8,9);1-2H2,(H,6,7)(H,8,9);7H,1-6H2
InChIKeyQYKAOXBKSWOQSV-UHFFFAOYSA-N
MW364.44 g/mol
LogP-0.81
Rot. Bonds12

About N'-(2-aminoethyl)ethane-1,2-diamine;6-aminohexanoic acid;2-methylidenebutanedioic acid

N'-(2-aminoethyl)ethane-1,2-diamine;6-aminohexanoic acid;2-methylidenebutanedioic acid (PubChem CID 6455662) has the molecular formula C15H32N4O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is N'-(2-aminoethyl)ethane-1,2-diamine;6-aminohexanoic acid;2-methylidenebutanedioic acid.

Molecular Properties

Compound NameN'-(2-aminoethyl)ethane-1,2-diamine;6-aminohexanoic acid;2-methylidenebutanedioic acid
PubChem CID6455662
Molecular FormulaC15H32N4O6
Molecular Weight364.44 g/mol
Exact Mass364.23
IUPAC NameN'-(2-aminoethyl)ethane-1,2-diamine;6-aminohexanoic acid;2-methylidenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O.NCCCCCC(=O)O.NCCNCCN
InChIInChI=1S/C6H13NO2.C5H6O4.C4H13N3/c7-5-3-1-2-4-6(8)9;1-3(5(8)9)2-4(6)7;5-1-3-7-4-2-6/h1-5,7H2,(H,8,9);1-2H2,(H,6,7)(H,8,9);7H,1-6H2
InChIKeyQYKAOXBKSWOQSV-UHFFFAOYSA-N
XLogP-0.81
TPSA201.99 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.44
LogP ≤ 5-0.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;6-aminohexanoic acid;2-methylidenebutanedioic acid?
The IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;6-aminohexanoic acid;2-methylidenebutanedioic acid (CID 6455662) is N'-(2-aminoethyl)ethane-1,2-diamine;6-aminohexanoic acid;2-methylidenebutanedioic acid.
What is the SMILES notation for N'-(2-aminoethyl)ethane-1,2-diamine;6-aminohexanoic acid;2-methylidenebutanedioic acid?
The canonical SMILES for N'-(2-aminoethyl)ethane-1,2-diamine;6-aminohexanoic acid;2-methylidenebutanedioic acid is C=C(CC(=O)O)C(=O)O.NCCCCCC(=O)O.NCCNCCN.
What is the InChIKey of N'-(2-aminoethyl)ethane-1,2-diamine;6-aminohexanoic acid;2-methylidenebutanedioic acid?
The InChIKey is QYKAOXBKSWOQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2.C5H6O4.C4H13N3/c7-5-3-1-2-4-6(8)9;1-3(5(8)9)2-4(6)7;5-1-3-7-4-2-6/h1-5,7H2,(H,8,9);1-2H2,(H,6,7)(H,8,9);7H,1-6H2.
What are the key properties of N'-(2-aminoethyl)ethane-1,2-diamine;6-aminohexanoic acid;2-methylidenebutanedioic acid?
N'-(2-aminoethyl)ethane-1,2-diamine;6-aminohexanoic acid;2-methylidenebutanedioic acid has a molecular weight of 364.44 g/mol, XLogP of -0.81, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminoethyl)ethane-1,2-diamine;6-aminohexanoic acid;2-methylidenebutanedioic acid is sourced from PubChem (CID 6455662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).