azane;2-[3,3-diamino-1,2,2-tris(carboxymethyl)cyclohexyl]acetic acid

C14H34N6O8 — CID 173395780

IUPACazane;2-[3,3-diamino-1,2,2-tris(carboxymethyl)cyclohexyl]acetic acid
SMILESN.N.N.N.NC1(N)CCCC(CC(=O)O)(CC(=O)O)C1(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H22N2O8.4H3N/c15-14(16)3-1-2-12(4-8(17)18,5-9(19)20)13(14,6-10(21)22)7-11(23)24;;;;/h1-7,15-16H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);4*1H3
InChIKeyOXOBASWEOYNRDG-UHFFFAOYSA-N
MW414.46 g/mol
LogP0.30
Rot. Bonds8

About azane;2-[3,3-diamino-1,2,2-tris(carboxymethyl)cyclohexyl]acetic acid

azane;2-[3,3-diamino-1,2,2-tris(carboxymethyl)cyclohexyl]acetic acid (PubChem CID 173395780) has the molecular formula C14H34N6O8 and a molecular weight of 414.46 g/mol. Its IUPAC name is azane;2-[3,3-diamino-1,2,2-tris(carboxymethyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Nameazane;2-[3,3-diamino-1,2,2-tris(carboxymethyl)cyclohexyl]acetic acid
PubChem CID173395780
Molecular FormulaC14H34N6O8
Molecular Weight414.46 g/mol
Exact Mass414.24
IUPAC Nameazane;2-[3,3-diamino-1,2,2-tris(carboxymethyl)cyclohexyl]acetic acid
SMILESN.N.N.N.NC1(N)CCCC(CC(=O)O)(CC(=O)O)C1(CC(=O)O)CC(=O)O
InChIInChI=1S/C14H22N2O8.4H3N/c15-14(16)3-1-2-12(4-8(17)18,5-9(19)20)13(14,6-10(21)22)7-11(23)24;;;;/h1-7,15-16H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);4*1H3
InChIKeyOXOBASWEOYNRDG-UHFFFAOYSA-N
XLogP0.30
TPSA341.24 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 50.30
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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 azane;2-[3,3-diamino-1,2,2-tris(carboxymethyl)cyclohexyl]acetic acid?
The IUPAC name of azane;2-[3,3-diamino-1,2,2-tris(carboxymethyl)cyclohexyl]acetic acid (CID 173395780) is azane;2-[3,3-diamino-1,2,2-tris(carboxymethyl)cyclohexyl]acetic acid.
What is the SMILES notation for azane;2-[3,3-diamino-1,2,2-tris(carboxymethyl)cyclohexyl]acetic acid?
The canonical SMILES for azane;2-[3,3-diamino-1,2,2-tris(carboxymethyl)cyclohexyl]acetic acid is N.N.N.N.NC1(N)CCCC(CC(=O)O)(CC(=O)O)C1(CC(=O)O)CC(=O)O.
What is the InChIKey of azane;2-[3,3-diamino-1,2,2-tris(carboxymethyl)cyclohexyl]acetic acid?
The InChIKey is OXOBASWEOYNRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O8.4H3N/c15-14(16)3-1-2-12(4-8(17)18,5-9(19)20)13(14,6-10(21)22)7-11(23)24;;;;/h1-7,15-16H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);4*1H3.
What are the key properties of azane;2-[3,3-diamino-1,2,2-tris(carboxymethyl)cyclohexyl]acetic acid?
azane;2-[3,3-diamino-1,2,2-tris(carboxymethyl)cyclohexyl]acetic acid has a molecular weight of 414.46 g/mol, XLogP of 0.30, 8 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-[3,3-diamino-1,2,2-tris(carboxymethyl)cyclohexyl]acetic acid is sourced from PubChem (CID 173395780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).