1-[3-[4-(5-oxo-9-undecylsulfanylnonyl)piperazin-1-yl]propyl]-3-(3-undecylsulfanylpropyl)urea

C42H84N4O2S2 — CID 157323774

IUPAC1-[3-[4-(5-oxo-9-undecylsulfanylnonyl)piperazin-1-yl]propyl]-3-(3-undecylsulfanylpropyl)urea
SMILESCCCCCCCCCCCSCCCCC(=O)CCCCN1CCN(CCCNC(=O)NCCCSCCCCCCCCCCC)CC1
InChIInChI=1S/C42H84N4O2S2/c1-3-5-7-9-11-13-15-17-22-37-49-39-24-20-28-41(47)27-19-21-31-45-33-35-46(36-34-45)32-25-29-43-42(48)44-30-26-40-50-38-23-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H2,43,44,48)
InChIKeyBELYZEMAUCYUKR-UHFFFAOYSA-N
MW741.29 g/mol
LogP11.12
Rot. Bonds38

About 1-[3-[4-(5-oxo-9-undecylsulfanylnonyl)piperazin-1-yl]propyl]-3-(3-undecylsulfanylpropyl)urea

1-[3-[4-(5-oxo-9-undecylsulfanylnonyl)piperazin-1-yl]propyl]-3-(3-undecylsulfanylpropyl)urea (PubChem CID 157323774) has the molecular formula C42H84N4O2S2 and a molecular weight of 741.29 g/mol. Its IUPAC name is 1-[3-[4-(5-oxo-9-undecylsulfanylnonyl)piperazin-1-yl]propyl]-3-(3-undecylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[3-[4-(5-oxo-9-undecylsulfanylnonyl)piperazin-1-yl]propyl]-3-(3-undecylsulfanylpropyl)urea
PubChem CID157323774
Molecular FormulaC42H84N4O2S2
Molecular Weight741.29 g/mol
Exact Mass740.60
IUPAC Name1-[3-[4-(5-oxo-9-undecylsulfanylnonyl)piperazin-1-yl]propyl]-3-(3-undecylsulfanylpropyl)urea
SMILESCCCCCCCCCCCSCCCCC(=O)CCCCN1CCN(CCCNC(=O)NCCCSCCCCCCCCCCC)CC1
InChIInChI=1S/C42H84N4O2S2/c1-3-5-7-9-11-13-15-17-22-37-49-39-24-20-28-41(47)27-19-21-31-45-33-35-46(36-34-45)32-25-29-43-42(48)44-30-26-40-50-38-23-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H2,43,44,48)
InChIKeyBELYZEMAUCYUKR-UHFFFAOYSA-N
XLogP11.12
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.29
LogP ≤ 511.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide
CID 54494521
1-octadecyl-3-(3-piperidin-1-ylpropyl)urea
CID 139652296
1-pentyl-3-(6-piperidin-1-ylhexyl)urea
CID 58599050
1,17-bis(nonylsulfanylmethylsulfanyl)heptadecan-9-one
CID 170331937
1,17-bis(octylsulfanylmethylsulfanyl)heptadecan-9-one
CID 177282354
N-[3-(4-ethylpiperazin-1-yl)propyl]pentanamide
CID 144835640
1-octyl-3-(2-piperidin-1-ylethyl)urea
CID 139652292
1-(2-piperidin-1-ylethyl)-3-tetradecylurea
CID 139652340
6-[2-[6-(decylamino)-6-oxohexyl]sulfanylethylsulfanyl]-N-octylhexanamide
CID 71350823
2-piperidin-1-ylethyl N-(10-decylsulfanyldecyl)carbamate
CID 21260148
1-ethyl-3-(2-pentylsulfanylethyl)urea
CID 141077298
3-[4-[3-[carboxy(3-undecylsulfanylpropyl)amino]propyl]piperazin-1-yl]propyl-(3-undecylsulfanylpropyl)carbamic acid
CID 118643418

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(5-oxo-9-undecylsulfanylnonyl)piperazin-1-yl]propyl]-3-(3-undecylsulfanylpropyl)urea?
The IUPAC name of 1-[3-[4-(5-oxo-9-undecylsulfanylnonyl)piperazin-1-yl]propyl]-3-(3-undecylsulfanylpropyl)urea (CID 157323774) is 1-[3-[4-(5-oxo-9-undecylsulfanylnonyl)piperazin-1-yl]propyl]-3-(3-undecylsulfanylpropyl)urea.
What is the SMILES notation for 1-[3-[4-(5-oxo-9-undecylsulfanylnonyl)piperazin-1-yl]propyl]-3-(3-undecylsulfanylpropyl)urea?
The canonical SMILES for 1-[3-[4-(5-oxo-9-undecylsulfanylnonyl)piperazin-1-yl]propyl]-3-(3-undecylsulfanylpropyl)urea is CCCCCCCCCCCSCCCCC(=O)CCCCN1CCN(CCCNC(=O)NCCCSCCCCCCCCCCC)CC1.
What is the InChIKey of 1-[3-[4-(5-oxo-9-undecylsulfanylnonyl)piperazin-1-yl]propyl]-3-(3-undecylsulfanylpropyl)urea?
The InChIKey is BELYZEMAUCYUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84N4O2S2/c1-3-5-7-9-11-13-15-17-22-37-49-39-24-20-28-41(47)27-19-21-31-45-33-35-46(36-34-45)32-25-29-43-42(48)44-30-26-40-50-38-23-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H2,43,44,48).
What are the key properties of 1-[3-[4-(5-oxo-9-undecylsulfanylnonyl)piperazin-1-yl]propyl]-3-(3-undecylsulfanylpropyl)urea?
1-[3-[4-(5-oxo-9-undecylsulfanylnonyl)piperazin-1-yl]propyl]-3-(3-undecylsulfanylpropyl)urea has a molecular weight of 741.29 g/mol, XLogP of 11.12, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(5-oxo-9-undecylsulfanylnonyl)piperazin-1-yl]propyl]-3-(3-undecylsulfanylpropyl)urea is sourced from PubChem (CID 157323774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).