6-[[4-(5-carboxypentylamino)-6-[(2-hydroxyethylamino)-pentylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid

C22H41N7O5 — CID 67705069

IUPAC6-[[4-(5-carboxypentylamino)-6-[(2-hydroxyethylamino)-pentylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
SMILESCCCCCN(NCCO)c1nc(NCCCCCC(=O)O)nc(NCCCCCC(=O)O)n1
InChIInChI=1S/C22H41N7O5/c1-2-3-10-16-29(25-15-17-30)22-27-20(23-13-8-4-6-11-18(31)32)26-21(28-22)24-14-9-5-7-12-19(33)34/h25,30H,2-17H2,1H3,(H,31,32)(H,33,34)(H2,23,24,26,27,28)
InChIKeyIYYQYQWRZDSOSK-UHFFFAOYSA-N
MW483.61 g/mol
LogP2.48
Rot. Bonds22

About 6-[[4-(5-carboxypentylamino)-6-[(2-hydroxyethylamino)-pentylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid

6-[[4-(5-carboxypentylamino)-6-[(2-hydroxyethylamino)-pentylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid (PubChem CID 67705069) has the molecular formula C22H41N7O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is 6-[[4-(5-carboxypentylamino)-6-[(2-hydroxyethylamino)-pentylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-(5-carboxypentylamino)-6-[(2-hydroxyethylamino)-pentylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
PubChem CID67705069
Molecular FormulaC22H41N7O5
Molecular Weight483.61 g/mol
Exact Mass483.32
IUPAC Name6-[[4-(5-carboxypentylamino)-6-[(2-hydroxyethylamino)-pentylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
SMILESCCCCCN(NCCO)c1nc(NCCCCCC(=O)O)nc(NCCCCCC(=O)O)n1
InChIInChI=1S/C22H41N7O5/c1-2-3-10-16-29(25-15-17-30)22-27-20(23-13-8-4-6-11-18(31)32)26-21(28-22)24-14-9-5-7-12-19(33)34/h25,30H,2-17H2,1H3,(H,31,32)(H,33,34)(H2,23,24,26,27,28)
InChIKeyIYYQYQWRZDSOSK-UHFFFAOYSA-N
XLogP2.48
TPSA172.83 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 52.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[[4-(5-carboxypentylamino)-6-[(2-hydroxyethylamino)-pentylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 19427575
12-(pentylamino)dodecanoic acid
CID 57245176
6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
decanedioic acid;N-hexylhexan-1-amine
CID 88745136
13-(hexylamino)tridecanoic acid
CID 21488721
5-(nonylamino)pentanoic acid
CID 134497749
18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
CID 151140565
dodecanoic acid;2-(methylamino)ethanol
CID 11500072
N-decyl-N',N'-diethylpropane-1,3-diamine;octadecanoic acid
CID 157321118
N-[4,6-bis(hydroxyamino)-1,3,5-triazin-2-yl]-N-methylhydroxylamine;hexanoic acid
CID 175331867
2-[[4-(octylamino)-1,3,5-triazin-2-yl]amino]acetic acid
CID 70560207

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(5-carboxypentylamino)-6-[(2-hydroxyethylamino)-pentylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?
The IUPAC name of 6-[[4-(5-carboxypentylamino)-6-[(2-hydroxyethylamino)-pentylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid (CID 67705069) is 6-[[4-(5-carboxypentylamino)-6-[(2-hydroxyethylamino)-pentylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-(5-carboxypentylamino)-6-[(2-hydroxyethylamino)-pentylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-(5-carboxypentylamino)-6-[(2-hydroxyethylamino)-pentylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid is CCCCCN(NCCO)c1nc(NCCCCCC(=O)O)nc(NCCCCCC(=O)O)n1.
What is the InChIKey of 6-[[4-(5-carboxypentylamino)-6-[(2-hydroxyethylamino)-pentylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?
The InChIKey is IYYQYQWRZDSOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N7O5/c1-2-3-10-16-29(25-15-17-30)22-27-20(23-13-8-4-6-11-18(31)32)26-21(28-22)24-14-9-5-7-12-19(33)34/h25,30H,2-17H2,1H3,(H,31,32)(H,33,34)(H2,23,24,26,27,28).
What are the key properties of 6-[[4-(5-carboxypentylamino)-6-[(2-hydroxyethylamino)-pentylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid?
6-[[4-(5-carboxypentylamino)-6-[(2-hydroxyethylamino)-pentylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid has a molecular weight of 483.61 g/mol, XLogP of 2.48, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(5-carboxypentylamino)-6-[(2-hydroxyethylamino)-pentylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid is sourced from PubChem (CID 67705069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).