1-[5-[5-[3-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]-3-methylbutoxy]-2,5-dimethylhexan-2-yl]oxy-2-methylpentan-2-yl]oxy-3-(2-methylaziridin-1-yl)propan-2-ol

C31H62N2O6 — CID 156808054

IUPAC1-[5-[5-[3-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]-3-methylbutoxy]-2,5-dimethylhexan-2-yl]oxy-2-methylpentan-2-yl]oxy-3-(2-methylaziridin-1-yl)propan-2-ol
SMILESCC1CN1CC(O)COC(C)(C)CCCOC(C)(C)CCC(C)(C)OCCC(C)(C)OCC(O)CN1CC1C
InChIInChI=1S/C31H62N2O6/c1-24-18-32(24)20-26(34)22-38-28(3,4)12-11-16-36-29(5,6)13-14-30(7,8)37-17-15-31(9,10)39-23-27(35)21-33-19-25(33)2/h24-27,34-35H,11-23H2,1-10H3
InChIKeyHGQUBXHAKCMRCH-UHFFFAOYSA-N
MW558.85 g/mol
LogP4.25
Rot. Bonds22

About 1-[5-[5-[3-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]-3-methylbutoxy]-2,5-dimethylhexan-2-yl]oxy-2-methylpentan-2-yl]oxy-3-(2-methylaziridin-1-yl)propan-2-ol

1-[5-[5-[3-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]-3-methylbutoxy]-2,5-dimethylhexan-2-yl]oxy-2-methylpentan-2-yl]oxy-3-(2-methylaziridin-1-yl)propan-2-ol (PubChem CID 156808054) has the molecular formula C31H62N2O6 and a molecular weight of 558.85 g/mol. Its IUPAC name is 1-[5-[5-[3-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]-3-methylbutoxy]-2,5-dimethylhexan-2-yl]oxy-2-methylpentan-2-yl]oxy-3-(2-methylaziridin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-[5-[3-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]-3-methylbutoxy]-2,5-dimethylhexan-2-yl]oxy-2-methylpentan-2-yl]oxy-3-(2-methylaziridin-1-yl)propan-2-ol
PubChem CID156808054
Molecular FormulaC31H62N2O6
Molecular Weight558.85 g/mol
Exact Mass558.46
IUPAC Name1-[5-[5-[3-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]-3-methylbutoxy]-2,5-dimethylhexan-2-yl]oxy-2-methylpentan-2-yl]oxy-3-(2-methylaziridin-1-yl)propan-2-ol
SMILESCC1CN1CC(O)COC(C)(C)CCCOC(C)(C)CCC(C)(C)OCCC(C)(C)OCC(O)CN1CC1C
InChIInChI=1S/C31H62N2O6/c1-24-18-32(24)20-26(34)22-38-28(3,4)12-11-16-36-29(5,6)13-14-30(7,8)37-17-15-31(9,10)39-23-27(35)21-33-19-25(33)2/h24-27,34-35H,11-23H2,1-10H3
InChIKeyHGQUBXHAKCMRCH-UHFFFAOYSA-N
XLogP4.25
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.85
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-[2-[3-(diethylamino)-2-hydroxypropoxy]ethoxymethyl]-3-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxy]-2-[2-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]ethoxymethyl]propoxy]-3-methylbutoxy]-4-methyl-1-(2-methylaziridin-1-yl)pentan-2-ol
CID 170272988
3-[3-[2-hydroxy-3-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropoxy]-3-methylbutoxy]-3-methylbutan-1-ol
CID 121265139
[2-hydroxy-3-(2-methylaziridin-1-yl)propyl] 7,7-dimethyloctanoate
CID 146309669
3-methyl-1-(2-methylaziridin-1-yl)-3-(3-methylbutoxy)butan-2-ol
CID 156808061
1-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 111434982
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylpentan-1-amine
CID 88566862
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 8741516
2-[4-(2,6-dimethylheptan-2-yloxy)-2-methylbutan-2-yl]oxy-N-methylethanamine
CID 156868941
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol
CID 35581605
4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol
CID 87919803
(2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol
CID 51680092
(2R)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-(2-methylpent-4-yn-2-yloxy)propan-2-ol
CID 100811217

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[3-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]-3-methylbutoxy]-2,5-dimethylhexan-2-yl]oxy-2-methylpentan-2-yl]oxy-3-(2-methylaziridin-1-yl)propan-2-ol?
The IUPAC name of 1-[5-[5-[3-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]-3-methylbutoxy]-2,5-dimethylhexan-2-yl]oxy-2-methylpentan-2-yl]oxy-3-(2-methylaziridin-1-yl)propan-2-ol (CID 156808054) is 1-[5-[5-[3-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]-3-methylbutoxy]-2,5-dimethylhexan-2-yl]oxy-2-methylpentan-2-yl]oxy-3-(2-methylaziridin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[5-[5-[3-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]-3-methylbutoxy]-2,5-dimethylhexan-2-yl]oxy-2-methylpentan-2-yl]oxy-3-(2-methylaziridin-1-yl)propan-2-ol?
The canonical SMILES for 1-[5-[5-[3-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]-3-methylbutoxy]-2,5-dimethylhexan-2-yl]oxy-2-methylpentan-2-yl]oxy-3-(2-methylaziridin-1-yl)propan-2-ol is CC1CN1CC(O)COC(C)(C)CCCOC(C)(C)CCC(C)(C)OCCC(C)(C)OCC(O)CN1CC1C.
What is the InChIKey of 1-[5-[5-[3-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]-3-methylbutoxy]-2,5-dimethylhexan-2-yl]oxy-2-methylpentan-2-yl]oxy-3-(2-methylaziridin-1-yl)propan-2-ol?
The InChIKey is HGQUBXHAKCMRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62N2O6/c1-24-18-32(24)20-26(34)22-38-28(3,4)12-11-16-36-29(5,6)13-14-30(7,8)37-17-15-31(9,10)39-23-27(35)21-33-19-25(33)2/h24-27,34-35H,11-23H2,1-10H3.
What are the key properties of 1-[5-[5-[3-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]-3-methylbutoxy]-2,5-dimethylhexan-2-yl]oxy-2-methylpentan-2-yl]oxy-3-(2-methylaziridin-1-yl)propan-2-ol?
1-[5-[5-[3-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]-3-methylbutoxy]-2,5-dimethylhexan-2-yl]oxy-2-methylpentan-2-yl]oxy-3-(2-methylaziridin-1-yl)propan-2-ol has a molecular weight of 558.85 g/mol, XLogP of 4.25, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[3-[2-hydroxy-3-(2-methylaziridin-1-yl)propoxy]-3-methylbutoxy]-2,5-dimethylhexan-2-yl]oxy-2-methylpentan-2-yl]oxy-3-(2-methylaziridin-1-yl)propan-2-ol is sourced from PubChem (CID 156808054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).