3-(3-aminopropyl)-N-[3-[4-[3-[3-(3-aminopropyl)tetradecanoylamino]propyl]piperazin-1-yl]propyl]tetradecanamide

C44H90N6O2 — CID 177309917

IUPAC3-(3-aminopropyl)-N-[3-[4-[3-[3-(3-aminopropyl)tetradecanoylamino]propyl]piperazin-1-yl]propyl]tetradecanamide
SMILESCCCCCCCCCCCC(CCCN)CC(=O)NCCCN1CCN(CCCNC(=O)CC(CCCN)CCCCCCCCCCC)CC1
InChIInChI=1S/C44H90N6O2/c1-3-5-7-9-11-13-15-17-19-25-41(27-21-29-45)39-43(51)47-31-23-33-49-35-37-50(38-36-49)34-24-32-48-44(52)40-42(28-22-30-46)26-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40,45-46H2,1-2H3,(H,47,51)(H,48,52)
InChIKeyYHQBHCNBVYYPDL-UHFFFAOYSA-N
MW735.24 g/mol
LogP8.95
Rot. Bonds38

About 3-(3-aminopropyl)-N-[3-[4-[3-[3-(3-aminopropyl)tetradecanoylamino]propyl]piperazin-1-yl]propyl]tetradecanamide

3-(3-aminopropyl)-N-[3-[4-[3-[3-(3-aminopropyl)tetradecanoylamino]propyl]piperazin-1-yl]propyl]tetradecanamide (PubChem CID 177309917) has the molecular formula C44H90N6O2 and a molecular weight of 735.24 g/mol. Its IUPAC name is 3-(3-aminopropyl)-N-[3-[4-[3-[3-(3-aminopropyl)tetradecanoylamino]propyl]piperazin-1-yl]propyl]tetradecanamide.

Molecular Properties

Compound Name3-(3-aminopropyl)-N-[3-[4-[3-[3-(3-aminopropyl)tetradecanoylamino]propyl]piperazin-1-yl]propyl]tetradecanamide
PubChem CID177309917
Molecular FormulaC44H90N6O2
Molecular Weight735.24 g/mol
Exact Mass734.71
IUPAC Name3-(3-aminopropyl)-N-[3-[4-[3-[3-(3-aminopropyl)tetradecanoylamino]propyl]piperazin-1-yl]propyl]tetradecanamide
SMILESCCCCCCCCCCCC(CCCN)CC(=O)NCCCN1CCN(CCCNC(=O)CC(CCCN)CCCCCCCCCCC)CC1
InChIInChI=1S/C44H90N6O2/c1-3-5-7-9-11-13-15-17-19-25-41(27-21-29-45)39-43(51)47-31-23-33-49-35-37-50(38-36-49)34-24-32-48-44(52)40-42(28-22-30-46)26-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40,45-46H2,1-2H3,(H,47,51)(H,48,52)
InChIKeyYHQBHCNBVYYPDL-UHFFFAOYSA-N
XLogP8.95
TPSA116.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.24
LogP ≤ 58.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3-aminopropyl)-N-[3-[4-[3-[3-(3-aminopropyl)tetradecanoylamino]propyl]piperazin-1-yl]propyl]tetradecanamide with MolForge

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Related Compounds

N-(2-aminoethyl)-3-butyloctanamide
CID 88999153
N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide
CID 54494521
N-(3-aminopropyl)-3-hydroxytetradecanamide
CID 139771508
N-(2-aminoethyl)-3-ethyloctanamide
CID 88999094
2-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-N-butylacetamide
CID 61485839
5-(4-nonylpiperazin-1-yl)pentan-1-amine
CID 43253095
3-(3-aminopropyl)decanoic acid
CID 21259292
4-(4-pentylpiperazin-1-yl)butan-1-amine
CID 43252747
N-heptyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 22272726
(Z)-N-[6-amino-1-[3-(4-butylpiperazin-1-yl)propylamino]-1-oxohexan-2-yl]octadec-9-enamide;(Z)-N-[6-amino-1-(methylamino)-1-oxohexan-2-yl]octadec-9-enamide;tetrahydrochloride
CID 159629296
N-[3-(4-ethylpiperazin-1-yl)propyl]pentanamide
CID 144835640
N-heptyl-2-[4-(3-hydroxypropyl)piperazin-1-yl]acetamide
CID 22272678

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-N-[3-[4-[3-[3-(3-aminopropyl)tetradecanoylamino]propyl]piperazin-1-yl]propyl]tetradecanamide?
The IUPAC name of 3-(3-aminopropyl)-N-[3-[4-[3-[3-(3-aminopropyl)tetradecanoylamino]propyl]piperazin-1-yl]propyl]tetradecanamide (CID 177309917) is 3-(3-aminopropyl)-N-[3-[4-[3-[3-(3-aminopropyl)tetradecanoylamino]propyl]piperazin-1-yl]propyl]tetradecanamide.
What is the SMILES notation for 3-(3-aminopropyl)-N-[3-[4-[3-[3-(3-aminopropyl)tetradecanoylamino]propyl]piperazin-1-yl]propyl]tetradecanamide?
The canonical SMILES for 3-(3-aminopropyl)-N-[3-[4-[3-[3-(3-aminopropyl)tetradecanoylamino]propyl]piperazin-1-yl]propyl]tetradecanamide is CCCCCCCCCCCC(CCCN)CC(=O)NCCCN1CCN(CCCNC(=O)CC(CCCN)CCCCCCCCCCC)CC1.
What is the InChIKey of 3-(3-aminopropyl)-N-[3-[4-[3-[3-(3-aminopropyl)tetradecanoylamino]propyl]piperazin-1-yl]propyl]tetradecanamide?
The InChIKey is YHQBHCNBVYYPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H90N6O2/c1-3-5-7-9-11-13-15-17-19-25-41(27-21-29-45)39-43(51)47-31-23-33-49-35-37-50(38-36-49)34-24-32-48-44(52)40-42(28-22-30-46)26-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40,45-46H2,1-2H3,(H,47,51)(H,48,52).
What are the key properties of 3-(3-aminopropyl)-N-[3-[4-[3-[3-(3-aminopropyl)tetradecanoylamino]propyl]piperazin-1-yl]propyl]tetradecanamide?
3-(3-aminopropyl)-N-[3-[4-[3-[3-(3-aminopropyl)tetradecanoylamino]propyl]piperazin-1-yl]propyl]tetradecanamide has a molecular weight of 735.24 g/mol, XLogP of 8.95, 38 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-N-[3-[4-[3-[3-(3-aminopropyl)tetradecanoylamino]propyl]piperazin-1-yl]propyl]tetradecanamide is sourced from PubChem (CID 177309917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).