3-[1,4-bis(1-tetradecoxyethyl)piperazin-1-ium-1-yl]propan-1-amine

C39H82N3O2+ — CID 66778709

IUPAC3-[1,4-bis(1-tetradecoxyethyl)piperazin-1-ium-1-yl]propan-1-amine
SMILESCCCCCCCCCCCCCCOC(C)N1CC[N+](CCCN)(C(C)OCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C39H82N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-36-43-38(3)41-31-34-42(35-32-41,33-29-30-40)39(4)44-37-28-26-24-22-20-18-16-14-12-10-8-6-2/h38-39H,5-37,40H2,1-4H3/q+1
InChIKeyXKRHDKUQLGUUHY-UHFFFAOYSA-N
MW625.10 g/mol
LogP10.60
Rot. Bonds33

About 3-[1,4-bis(1-tetradecoxyethyl)piperazin-1-ium-1-yl]propan-1-amine

3-[1,4-bis(1-tetradecoxyethyl)piperazin-1-ium-1-yl]propan-1-amine (PubChem CID 66778709) has the molecular formula C39H82N3O2+ and a molecular weight of 625.10 g/mol. Its IUPAC name is 3-[1,4-bis(1-tetradecoxyethyl)piperazin-1-ium-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1,4-bis(1-tetradecoxyethyl)piperazin-1-ium-1-yl]propan-1-amine
PubChem CID66778709
Molecular FormulaC39H82N3O2+
Molecular Weight625.10 g/mol
Exact Mass624.64
IUPAC Name3-[1,4-bis(1-tetradecoxyethyl)piperazin-1-ium-1-yl]propan-1-amine
SMILESCCCCCCCCCCCCCCOC(C)N1CC[N+](CCCN)(C(C)OCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C39H82N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-36-43-38(3)41-31-34-42(35-32-41,33-29-30-40)39(4)44-37-28-26-24-22-20-18-16-14-12-10-8-6-2/h38-39H,5-37,40H2,1-4H3/q+1
InChIKeyXKRHDKUQLGUUHY-UHFFFAOYSA-N
XLogP10.60
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.10
LogP ≤ 510.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[4,4-bis(1-hexadecoxyethyl)piperazin-4-ium-1-yl]propan-1-amine
CID 140563538
4-(1-butoxyethyl)morpholine
CID 23336947
4,4-di(tetradecoxy)butan-1-amine
CID 87630255
4,4-dioctadecoxybutan-1-amine
CID 87498240
3-pentoxyhexadecan-1-amine
CID 153320725
3-(1-octylperoxypropan-2-yloxy)propan-1-amine
CID 87468732
1-pentoxybutane-1,4-diamine
CID 141071878
CID 87404754
CID 87404754
1-pentoxyethanamine
CID 57262541
4-nonoxybutan-1-amine
CID 139664551
3-(15-dodecoxypentadecoxy)propan-1-amine
CID 87645067
octoxymethanediamine
CID 142625053

Frequently Asked Questions

What is the IUPAC name of 3-[1,4-bis(1-tetradecoxyethyl)piperazin-1-ium-1-yl]propan-1-amine?
The IUPAC name of 3-[1,4-bis(1-tetradecoxyethyl)piperazin-1-ium-1-yl]propan-1-amine (CID 66778709) is 3-[1,4-bis(1-tetradecoxyethyl)piperazin-1-ium-1-yl]propan-1-amine.
What is the SMILES notation for 3-[1,4-bis(1-tetradecoxyethyl)piperazin-1-ium-1-yl]propan-1-amine?
The canonical SMILES for 3-[1,4-bis(1-tetradecoxyethyl)piperazin-1-ium-1-yl]propan-1-amine is CCCCCCCCCCCCCCOC(C)N1CC[N+](CCCN)(C(C)OCCCCCCCCCCCCCC)CC1.
What is the InChIKey of 3-[1,4-bis(1-tetradecoxyethyl)piperazin-1-ium-1-yl]propan-1-amine?
The InChIKey is XKRHDKUQLGUUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H82N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-36-43-38(3)41-31-34-42(35-32-41,33-29-30-40)39(4)44-37-28-26-24-22-20-18-16-14-12-10-8-6-2/h38-39H,5-37,40H2,1-4H3/q+1.
What are the key properties of 3-[1,4-bis(1-tetradecoxyethyl)piperazin-1-ium-1-yl]propan-1-amine?
3-[1,4-bis(1-tetradecoxyethyl)piperazin-1-ium-1-yl]propan-1-amine has a molecular weight of 625.10 g/mol, XLogP of 10.60, 33 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,4-bis(1-tetradecoxyethyl)piperazin-1-ium-1-yl]propan-1-amine is sourced from PubChem (CID 66778709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).