azane;2,2-diaminoheptanedioic acid

C7H17N3O4 — CID 174813114

IUPACazane;2,2-diaminoheptanedioic acid
SMILESN.NC(N)(CCCCC(=O)O)C(=O)O
InChIInChI=1S/C7H14N2O4.H3N/c8-7(9,6(12)13)4-2-1-3-5(10)11;/h1-4,8-9H2,(H,10,11)(H,12,13);1H3
InChIKeyXGGKRCIYAWHFMW-UHFFFAOYSA-N
MW207.23 g/mol
LogP-0.51
Rot. Bonds6

About azane;2,2-diaminoheptanedioic acid

azane;2,2-diaminoheptanedioic acid (PubChem CID 174813114) has the molecular formula C7H17N3O4 and a molecular weight of 207.23 g/mol. Its IUPAC name is azane;2,2-diaminoheptanedioic acid.

Molecular Properties

Compound Nameazane;2,2-diaminoheptanedioic acid
PubChem CID174813114
Molecular FormulaC7H17N3O4
Molecular Weight207.23 g/mol
Exact Mass207.12
IUPAC Nameazane;2,2-diaminoheptanedioic acid
SMILESN.NC(N)(CCCCC(=O)O)C(=O)O
InChIInChI=1S/C7H14N2O4.H3N/c8-7(9,6(12)13)4-2-1-3-5(10)11;/h1-4,8-9H2,(H,10,11)(H,12,13);1H3
InChIKeyXGGKRCIYAWHFMW-UHFFFAOYSA-N
XLogP-0.51
TPSA161.64 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,6,6-triaminohexanoic acid
CID 131720979
azane;hexanedioic acid
CID 14323449
octane-1,1,1,8-tetracarboxylic acid
CID 18521141
azane;tridecanedioic acid
CID 174979532
azane;decanedioic acid;nonanedioic acid
CID 174896485
16,16,16-trihydroxyhexadecanoic acid
CID 57274124
azane;decanedioic acid;tetrahydrate
CID 175249510
2,2-dimethyloctanedioic acid
CID 21225473
2,2-dimethylicosanedioic acid
CID 87760954
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
heptadecanedioic acid
CID 3083765

Frequently Asked Questions

What is the IUPAC name of azane;2,2-diaminoheptanedioic acid?
The IUPAC name of azane;2,2-diaminoheptanedioic acid (CID 174813114) is azane;2,2-diaminoheptanedioic acid.
What is the SMILES notation for azane;2,2-diaminoheptanedioic acid?
The canonical SMILES for azane;2,2-diaminoheptanedioic acid is N.NC(N)(CCCCC(=O)O)C(=O)O.
What is the InChIKey of azane;2,2-diaminoheptanedioic acid?
The InChIKey is XGGKRCIYAWHFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O4.H3N/c8-7(9,6(12)13)4-2-1-3-5(10)11;/h1-4,8-9H2,(H,10,11)(H,12,13);1H3.
What are the key properties of azane;2,2-diaminoheptanedioic acid?
azane;2,2-diaminoheptanedioic acid has a molecular weight of 207.23 g/mol, XLogP of -0.51, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,2-diaminoheptanedioic acid is sourced from PubChem (CID 174813114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).