hexan-1-amine;hexylazanium;2-hydroxypropane-1,2,3-tricarboxylate

C24H52N3O7- — CID 161172620

IUPAChexan-1-amine;hexylazanium;2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCN.CCCCCC[NH3+].CCCCCC[NH3+].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/3C6H15N.C6H8O7/c3*1-2-3-4-5-6-7;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*2-7H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1
InChIKeyURJQXTUILUADPL-UHFFFAOYSA-M
MW494.69 g/mol
LogP-2.11
Rot. Bonds17

About hexan-1-amine;hexylazanium;2-hydroxypropane-1,2,3-tricarboxylate

hexan-1-amine;hexylazanium;2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 161172620) has the molecular formula C24H52N3O7- and a molecular weight of 494.69 g/mol. Its IUPAC name is hexan-1-amine;hexylazanium;2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Namehexan-1-amine;hexylazanium;2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID161172620
Molecular FormulaC24H52N3O7-
Molecular Weight494.69 g/mol
Exact Mass494.38
IUPAC Namehexan-1-amine;hexylazanium;2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCN.CCCCCC[NH3+].CCCCCC[NH3+].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/3C6H15N.C6H8O7/c3*1-2-3-4-5-6-7;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*2-7H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1
InChIKeyURJQXTUILUADPL-UHFFFAOYSA-M
XLogP-2.11
TPSA221.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.69
LogP ≤ 5-2.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

trisodium;dodecane-1-thiol;2-hydroxypropane-1,2,3-tricarboxylate
CID 174870343
octylazanium;carbonate
CID 141329834
dodecylazanium;2-hydroxyacetate
CID 19892967
hexadecan-1-amine;propan-2-one
CID 175396285
nonylazanium;octadecanoate
CID 21217491
dodecylazanium;octadecanoate
CID 21217555
octan-1-amine;octanoate
CID 23330056
acetic acid;bis(2-hydroxypropane-1,2,3-tricarboxylate);uranium
CID 159987466
trizinc;ethanol;bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 175506408
pentapotassium;2-hydroxypropane-1,2,3-tricarboxylate;diacetate
CID 173491967
trisodium;hydroxylamine;2-hydroxypropane-1,2,3-tricarboxylate
CID 159887445
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924

Frequently Asked Questions

What is the IUPAC name of hexan-1-amine;hexylazanium;2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of hexan-1-amine;hexylazanium;2-hydroxypropane-1,2,3-tricarboxylate (CID 161172620) is hexan-1-amine;hexylazanium;2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for hexan-1-amine;hexylazanium;2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for hexan-1-amine;hexylazanium;2-hydroxypropane-1,2,3-tricarboxylate is CCCCCCN.CCCCCC[NH3+].CCCCCC[NH3+].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of hexan-1-amine;hexylazanium;2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is URJQXTUILUADPL-UHFFFAOYSA-M. The full InChI is InChI=1S/3C6H15N.C6H8O7/c3*1-2-3-4-5-6-7;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*2-7H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1.
What are the key properties of hexan-1-amine;hexylazanium;2-hydroxypropane-1,2,3-tricarboxylate?
hexan-1-amine;hexylazanium;2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 494.69 g/mol, XLogP of -2.11, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-1-amine;hexylazanium;2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 161172620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).