butan-2-yl 10-[9-aminononyl-[2-(dimethylamino)ethyl]amino]decanoate

C27H57N3O2 — CID 177335743

IUPACbutan-2-yl 10-[9-aminononyl-[2-(dimethylamino)ethyl]amino]decanoate
SMILESCCC(C)OC(=O)CCCCCCCCCN(CCCCCCCCCN)CCN(C)C
InChIInChI=1S/C27H57N3O2/c1-5-26(2)32-27(31)20-16-12-8-6-10-14-18-22-30(25-24-29(3)4)23-19-15-11-7-9-13-17-21-28/h26H,5-25,28H2,1-4H3
InChIKeyIQRZUVUEKZWOGY-UHFFFAOYSA-N
MW455.77 g/mol
LogP6.00
Rot. Bonds24

About butan-2-yl 10-[9-aminononyl-[2-(dimethylamino)ethyl]amino]decanoate

butan-2-yl 10-[9-aminononyl-[2-(dimethylamino)ethyl]amino]decanoate (PubChem CID 177335743) has the molecular formula C27H57N3O2 and a molecular weight of 455.77 g/mol. Its IUPAC name is butan-2-yl 10-[9-aminononyl-[2-(dimethylamino)ethyl]amino]decanoate.

Molecular Properties

Compound Namebutan-2-yl 10-[9-aminononyl-[2-(dimethylamino)ethyl]amino]decanoate
PubChem CID177335743
Molecular FormulaC27H57N3O2
Molecular Weight455.77 g/mol
Exact Mass455.45
IUPAC Namebutan-2-yl 10-[9-aminononyl-[2-(dimethylamino)ethyl]amino]decanoate
SMILESCCC(C)OC(=O)CCCCCCCCCN(CCCCCCCCCN)CCN(C)C
InChIInChI=1S/C27H57N3O2/c1-5-26(2)32-27(31)20-16-12-8-6-10-14-18-22-30(25-24-29(3)4)23-19-15-11-7-9-13-17-21-28/h26H,5-25,28H2,1-4H3
InChIKeyIQRZUVUEKZWOGY-UHFFFAOYSA-N
XLogP6.00
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.77
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl 7-aminoheptanoate
CID 60902438
dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 146630261
pentan-2-yl 6-aminohexanoate
CID 102982561
nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate
CID 168955546
[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
decan-2-yl 8-aminooctanoate
CID 15889565
undecan-2-yl 6-aminohexanoate
CID 11324717
decan-5-yl 10-[(10-decan-5-yloxy-10-oxodecyl)-[2-(dimethylamino)ethyl]amino]decanoate;ethane;2-ethylhexyl 10-[2-(dimethylamino)ethyl-[10-(2-ethylhexoxy)-10-oxodecyl]amino]decanoate
CID 142372042
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 10-[9-aminononyl-[2-(dimethylamino)ethyl]amino]decanoate?
The IUPAC name of butan-2-yl 10-[9-aminononyl-[2-(dimethylamino)ethyl]amino]decanoate (CID 177335743) is butan-2-yl 10-[9-aminononyl-[2-(dimethylamino)ethyl]amino]decanoate.
What is the SMILES notation for butan-2-yl 10-[9-aminononyl-[2-(dimethylamino)ethyl]amino]decanoate?
The canonical SMILES for butan-2-yl 10-[9-aminononyl-[2-(dimethylamino)ethyl]amino]decanoate is CCC(C)OC(=O)CCCCCCCCCN(CCCCCCCCCN)CCN(C)C.
What is the InChIKey of butan-2-yl 10-[9-aminononyl-[2-(dimethylamino)ethyl]amino]decanoate?
The InChIKey is IQRZUVUEKZWOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57N3O2/c1-5-26(2)32-27(31)20-16-12-8-6-10-14-18-22-30(25-24-29(3)4)23-19-15-11-7-9-13-17-21-28/h26H,5-25,28H2,1-4H3.
What are the key properties of butan-2-yl 10-[9-aminononyl-[2-(dimethylamino)ethyl]amino]decanoate?
butan-2-yl 10-[9-aminononyl-[2-(dimethylamino)ethyl]amino]decanoate has a molecular weight of 455.77 g/mol, XLogP of 6.00, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 10-[9-aminononyl-[2-(dimethylamino)ethyl]amino]decanoate is sourced from PubChem (CID 177335743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).