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

C43H90N3O2+ — CID 140563538

IUPAC3-[4,4-bis(1-hexadecoxyethyl)piperazin-4-ium-1-yl]propan-1-amine
SMILESCCCCCCCCCCCCCCCCOC(C)[N+]1(C(C)OCCCCCCCCCCCCCCCC)CCN(CCCN)CC1
InChIInChI=1S/C43H90N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40-47-42(3)46(38-36-45(37-39-46)35-33-34-44)43(4)48-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h42-43H,5-41,44H2,1-4H3/q+1
InChIKeyOBDHHDRNGGHCTL-UHFFFAOYSA-N
MW681.21 g/mol
LogP12.16
Rot. Bonds37

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

3-[4,4-bis(1-hexadecoxyethyl)piperazin-4-ium-1-yl]propan-1-amine (PubChem CID 140563538) has the molecular formula C43H90N3O2+ and a molecular weight of 681.21 g/mol. Its IUPAC name is 3-[4,4-bis(1-hexadecoxyethyl)piperazin-4-ium-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4,4-bis(1-hexadecoxyethyl)piperazin-4-ium-1-yl]propan-1-amine
PubChem CID140563538
Molecular FormulaC43H90N3O2+
Molecular Weight681.21 g/mol
Exact Mass680.70
IUPAC Name3-[4,4-bis(1-hexadecoxyethyl)piperazin-4-ium-1-yl]propan-1-amine
SMILESCCCCCCCCCCCCCCCCOC(C)[N+]1(C(C)OCCCCCCCCCCCCCCCC)CCN(CCCN)CC1
InChIInChI=1S/C43H90N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40-47-42(3)46(38-36-45(37-39-46)35-33-34-44)43(4)48-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h42-43H,5-41,44H2,1-4H3/q+1
InChIKeyOBDHHDRNGGHCTL-UHFFFAOYSA-N
XLogP12.16
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.21
LogP ≤ 512.16
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-[1,4-bis(1-tetradecoxyethyl)piperazin-1-ium-1-yl]propan-1-amine
CID 66778709
5-(4-nonylpiperazin-1-yl)pentan-1-amine
CID 43253095
3-(4-butylpiperazin-1-yl)propan-1-amine
CID 15485218
4-(4-pentylpiperazin-1-yl)butan-1-amine
CID 43252747
4-(3-aminopropyl)-1,2-bis(2-dodecan-2-yloxyethyl)piperazin-1-ium-1-amine bromide
CID 173018866
2-(4-hexylpiperazin-1-yl)ethanamine
CID 28913883
4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252867
4,4-di(tetradecoxy)butan-1-amine
CID 87630255
1-hexylpyrrolidine;propan-2-amine
CID 166169325
4-(4-pentyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252830
4,4-dioctadecoxybutan-1-amine
CID 87498240
4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butan-1-amine
CID 54958213

Frequently Asked Questions

What is the IUPAC name of 3-[4,4-bis(1-hexadecoxyethyl)piperazin-4-ium-1-yl]propan-1-amine?
The IUPAC name of 3-[4,4-bis(1-hexadecoxyethyl)piperazin-4-ium-1-yl]propan-1-amine (CID 140563538) is 3-[4,4-bis(1-hexadecoxyethyl)piperazin-4-ium-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4,4-bis(1-hexadecoxyethyl)piperazin-4-ium-1-yl]propan-1-amine?
The canonical SMILES for 3-[4,4-bis(1-hexadecoxyethyl)piperazin-4-ium-1-yl]propan-1-amine is CCCCCCCCCCCCCCCCOC(C)[N+]1(C(C)OCCCCCCCCCCCCCCCC)CCN(CCCN)CC1.
What is the InChIKey of 3-[4,4-bis(1-hexadecoxyethyl)piperazin-4-ium-1-yl]propan-1-amine?
The InChIKey is OBDHHDRNGGHCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H90N3O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-40-47-42(3)46(38-36-45(37-39-46)35-33-34-44)43(4)48-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h42-43H,5-41,44H2,1-4H3/q+1.
What are the key properties of 3-[4,4-bis(1-hexadecoxyethyl)piperazin-4-ium-1-yl]propan-1-amine?
3-[4,4-bis(1-hexadecoxyethyl)piperazin-4-ium-1-yl]propan-1-amine has a molecular weight of 681.21 g/mol, XLogP of 12.16, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-bis(1-hexadecoxyethyl)piperazin-4-ium-1-yl]propan-1-amine is sourced from PubChem (CID 140563538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).