6-azidohexanoic acid;6-azido-1-[4-(2-hydroxyethyl)piperidin-1-yl]hexan-1-one;methane;2-piperidin-4-ylethanol

C28H58N8O5 — CID 165053787

IUPAC6-azidohexanoic acid;6-azido-1-[4-(2-hydroxyethyl)piperidin-1-yl]hexan-1-one;methane;2-piperidin-4-ylethanol
SMILESC.C.OCCC1CCNCC1.[N-]=[N+]=NCCCCCC(=O)N1CCC(CCO)CC1.[N-]=[N+]=NCCCCCC(=O)O
InChIInChI=1S/C13H24N4O2.C7H15NO.C6H11N3O2.2CH4/c14-16-15-8-3-1-2-4-13(19)17-9-5-12(6-10-17)7-11-18;9-6-3-7-1-4-8-5-2-7;7-9-8-5-3-1-2-4-6(10)11;;/h12,18H,1-11H2;7-9H,1-6H2;1-5H2,(H,10,11);2*1H4
InChIKeyQBSVHMYKHGJLMJ-UHFFFAOYSA-N
MW586.82 g/mol
LogP6.06
Rot. Bonds16

About 6-azidohexanoic acid;6-azido-1-[4-(2-hydroxyethyl)piperidin-1-yl]hexan-1-one;methane;2-piperidin-4-ylethanol

6-azidohexanoic acid;6-azido-1-[4-(2-hydroxyethyl)piperidin-1-yl]hexan-1-one;methane;2-piperidin-4-ylethanol (PubChem CID 165053787) has the molecular formula C28H58N8O5 and a molecular weight of 586.82 g/mol. Its IUPAC name is 6-azidohexanoic acid;6-azido-1-[4-(2-hydroxyethyl)piperidin-1-yl]hexan-1-one;methane;2-piperidin-4-ylethanol.

Molecular Properties

Compound Name6-azidohexanoic acid;6-azido-1-[4-(2-hydroxyethyl)piperidin-1-yl]hexan-1-one;methane;2-piperidin-4-ylethanol
PubChem CID165053787
Molecular FormulaC28H58N8O5
Molecular Weight586.82 g/mol
Exact Mass586.45
IUPAC Name6-azidohexanoic acid;6-azido-1-[4-(2-hydroxyethyl)piperidin-1-yl]hexan-1-one;methane;2-piperidin-4-ylethanol
SMILESC.C.OCCC1CCNCC1.[N-]=[N+]=NCCCCCC(=O)N1CCC(CCO)CC1.[N-]=[N+]=NCCCCCC(=O)O
InChIInChI=1S/C13H24N4O2.C7H15NO.C6H11N3O2.2CH4/c14-16-15-8-3-1-2-4-13(19)17-9-5-12(6-10-17)7-11-18;9-6-3-7-1-4-8-5-2-7;7-9-8-5-3-1-2-4-6(10)11;;/h12,18H,1-11H2;7-9H,1-6H2;1-5H2,(H,10,11);2*1H4
InChIKeyQBSVHMYKHGJLMJ-UHFFFAOYSA-N
XLogP6.06
TPSA207.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 56.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

9-azidononanoic acid
CID 15230549
6-piperidin-4-ylhexanoic acid;hydrochloride
CID 175496975
4,4,4-trifluoro-1-[4-(2-hydroxyethyl)piperidin-1-yl]butan-1-one
CID 121200615
1,10-di(piperazin-1-yl)decane-1,10-dione
CID 19981244
6-(1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 61405469
2-[4-(2-amino-2-oxoethyl)-10-(5-azidopentanoyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 146174292
2-[1-(2-azidoethyl)piperidin-4-yl]ethanol
CID 121201308
9-azidononanoic acid;9-bromononanoic acid
CID 160878363
7-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]heptanoic acid
CID 114799037
N-[1-(3-piperidin-4-ylpropanoyl)piperidin-4-yl]propanamide
CID 62210567
6-amino-1-[4-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43133252
3-piperidin-4-yl-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103876554

Frequently Asked Questions

What is the IUPAC name of 6-azidohexanoic acid;6-azido-1-[4-(2-hydroxyethyl)piperidin-1-yl]hexan-1-one;methane;2-piperidin-4-ylethanol?
The IUPAC name of 6-azidohexanoic acid;6-azido-1-[4-(2-hydroxyethyl)piperidin-1-yl]hexan-1-one;methane;2-piperidin-4-ylethanol (CID 165053787) is 6-azidohexanoic acid;6-azido-1-[4-(2-hydroxyethyl)piperidin-1-yl]hexan-1-one;methane;2-piperidin-4-ylethanol.
What is the SMILES notation for 6-azidohexanoic acid;6-azido-1-[4-(2-hydroxyethyl)piperidin-1-yl]hexan-1-one;methane;2-piperidin-4-ylethanol?
The canonical SMILES for 6-azidohexanoic acid;6-azido-1-[4-(2-hydroxyethyl)piperidin-1-yl]hexan-1-one;methane;2-piperidin-4-ylethanol is C.C.OCCC1CCNCC1.[N-]=[N+]=NCCCCCC(=O)N1CCC(CCO)CC1.[N-]=[N+]=NCCCCCC(=O)O.
What is the InChIKey of 6-azidohexanoic acid;6-azido-1-[4-(2-hydroxyethyl)piperidin-1-yl]hexan-1-one;methane;2-piperidin-4-ylethanol?
The InChIKey is QBSVHMYKHGJLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2.C7H15NO.C6H11N3O2.2CH4/c14-16-15-8-3-1-2-4-13(19)17-9-5-12(6-10-17)7-11-18;9-6-3-7-1-4-8-5-2-7;7-9-8-5-3-1-2-4-6(10)11;;/h12,18H,1-11H2;7-9H,1-6H2;1-5H2,(H,10,11);2*1H4.
What are the key properties of 6-azidohexanoic acid;6-azido-1-[4-(2-hydroxyethyl)piperidin-1-yl]hexan-1-one;methane;2-piperidin-4-ylethanol?
6-azidohexanoic acid;6-azido-1-[4-(2-hydroxyethyl)piperidin-1-yl]hexan-1-one;methane;2-piperidin-4-ylethanol has a molecular weight of 586.82 g/mol, XLogP of 6.06, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azidohexanoic acid;6-azido-1-[4-(2-hydroxyethyl)piperidin-1-yl]hexan-1-one;methane;2-piperidin-4-ylethanol is sourced from PubChem (CID 165053787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).