2,7-bis[(2-methylaziridin-1-yl)methyl]octanedioic acid

C16H28N2O4 — CID 135134334

IUPAC2,7-bis[(2-methylaziridin-1-yl)methyl]octanedioic acid
SMILESCC1CN1CC(CCCCC(CN1CC1C)C(=O)O)C(=O)O
InChIInChI=1S/C16H28N2O4/c1-11-7-17(11)9-13(15(19)20)5-3-4-6-14(16(21)22)10-18-8-12(18)2/h11-14H,3-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyHNUNELUCHWOFMG-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.36
Rot. Bonds11

About 2,7-bis[(2-methylaziridin-1-yl)methyl]octanedioic acid

2,7-bis[(2-methylaziridin-1-yl)methyl]octanedioic acid (PubChem CID 135134334) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2,7-bis[(2-methylaziridin-1-yl)methyl]octanedioic acid.

Molecular Properties

Compound Name2,7-bis[(2-methylaziridin-1-yl)methyl]octanedioic acid
PubChem CID135134334
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name2,7-bis[(2-methylaziridin-1-yl)methyl]octanedioic acid
SMILESCC1CN1CC(CCCCC(CN1CC1C)C(=O)O)C(=O)O
InChIInChI=1S/C16H28N2O4/c1-11-7-17(11)9-13(15(19)20)5-3-4-6-14(16(21)22)10-18-8-12(18)2/h11-14H,3-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyHNUNELUCHWOFMG-UHFFFAOYSA-N
XLogP1.36
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2R)-1-[(2S,5R)-4-[(2S)-2-hydroxypropyl]-2,5-dimethylpiperazin-1-yl]propan-2-ol
CID 124524922
(2S)-2-heptyldecanoic acid
CID 171991627
azane;2,7-dibutyloctanedioic acid
CID 174821009
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[(2-methylaziridin-1-yl)methyl]octanedioic acid?
The IUPAC name of 2,7-bis[(2-methylaziridin-1-yl)methyl]octanedioic acid (CID 135134334) is 2,7-bis[(2-methylaziridin-1-yl)methyl]octanedioic acid.
What is the SMILES notation for 2,7-bis[(2-methylaziridin-1-yl)methyl]octanedioic acid?
The canonical SMILES for 2,7-bis[(2-methylaziridin-1-yl)methyl]octanedioic acid is CC1CN1CC(CCCCC(CN1CC1C)C(=O)O)C(=O)O.
What is the InChIKey of 2,7-bis[(2-methylaziridin-1-yl)methyl]octanedioic acid?
The InChIKey is HNUNELUCHWOFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-11-7-17(11)9-13(15(19)20)5-3-4-6-14(16(21)22)10-18-8-12(18)2/h11-14H,3-10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2,7-bis[(2-methylaziridin-1-yl)methyl]octanedioic acid?
2,7-bis[(2-methylaziridin-1-yl)methyl]octanedioic acid has a molecular weight of 312.41 g/mol, XLogP of 1.36, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[(2-methylaziridin-1-yl)methyl]octanedioic acid is sourced from PubChem (CID 135134334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).