1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane

C123H248S3 — CID 90746294

IUPAC1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCSCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCCCCCCCCCCCCSCCCCCCCCCCCCC)SCCCCCCCCCCCCCC
InChIInChI=1S/C123H248S3/c1-5-9-13-17-21-25-29-31-32-33-34-35-36-41-46-51-56-61-66-71-76-83-91-99-107-115-123(126-122-114-106-98-90-82-30-26-22-18-14-10-6-2,116-108-100-92-84-77-72-67-62-57-52-47-42-37-39-44-49-54-59-64-69-74-80-88-96-104-112-120-124-118-110-102-94-86-28-24-20-16-12-8-4)117-109-101-93-85-78-73-68-63-58-53-48-43-38-40-45-50-55-60-65-70-75-81-89-97-105-113-121-125-119-111-103-95-87-79-27-23-19-15-11-7-3/h5-122H2,1-4H3
InChIKeyKDTRNYUTZUKVNH-UHFFFAOYSA-N
MW1823.54 g/mol
LogP48.09
Rot. Bonds121

About 1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane

1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane (PubChem CID 90746294) has the molecular formula C123H248S3 and a molecular weight of 1823.54 g/mol. Its IUPAC name is 1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane.

Molecular Properties

Compound Name1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane
PubChem CID90746294
Molecular FormulaC123H248S3
Molecular Weight1823.54 g/mol
Exact Mass1821.86
IUPAC Name1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCSCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCCCCCCCCCCCCSCCCCCCCCCCCCC)SCCCCCCCCCCCCCC
InChIInChI=1S/C123H248S3/c1-5-9-13-17-21-25-29-31-32-33-34-35-36-41-46-51-56-61-66-71-76-83-91-99-107-115-123(126-122-114-106-98-90-82-30-26-22-18-14-10-6-2,116-108-100-92-84-77-72-67-62-57-52-47-42-37-39-44-49-54-59-64-69-74-80-88-96-104-112-120-124-118-110-102-94-86-28-24-20-16-12-8-4)117-109-101-93-85-78-73-68-63-58-53-48-43-38-40-45-50-55-60-65-70-75-81-89-97-105-113-121-125-119-111-103-95-87-79-27-23-19-15-11-7-3/h5-122H2,1-4H3
InChIKeyKDTRNYUTZUKVNH-UHFFFAOYSA-N
XLogP48.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds121
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001823.54
LogP ≤ 548.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813
1-decylsulfanyldecane;hydrofluoride
CID 174965550
1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane
CID 157137838

Frequently Asked Questions

What is the IUPAC name of 1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane?
The IUPAC name of 1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane (CID 90746294) is 1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane.
What is the SMILES notation for 1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane?
The canonical SMILES for 1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCSCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCCCCCCCCCCCCSCCCCCCCCCCCCC)SCCCCCCCCCCCCCC.
What is the InChIKey of 1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane?
The InChIKey is KDTRNYUTZUKVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C123H248S3/c1-5-9-13-17-21-25-29-31-32-33-34-35-36-41-46-51-56-61-66-71-76-83-91-99-107-115-123(126-122-114-106-98-90-82-30-26-22-18-14-10-6-2,116-108-100-92-84-77-72-67-62-57-52-47-42-37-39-44-49-54-59-64-69-74-80-88-96-104-112-120-124-118-110-102-94-86-28-24-20-16-12-8-4)117-109-101-93-85-78-73-68-63-58-53-48-43-38-40-45-50-55-60-65-70-75-81-89-97-105-113-121-125-119-111-103-95-87-79-27-23-19-15-11-7-3/h5-122H2,1-4H3.
What are the key properties of 1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane?
1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane has a molecular weight of 1823.54 g/mol, XLogP of 48.09, 121 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane is sourced from PubChem (CID 90746294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).