N-butyl-6-(1-tetradecylsulfanylnonadecan-10-yl)triacontan-1-amine

C67H137NS — CID 134405301

IUPACN-butyl-6-(1-tetradecylsulfanylnonadecan-10-yl)triacontan-1-amine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCNCCCC)C(CCCCCCCCC)CCCCCCCCCSCCCCCCCCCCCCCC
InChIInChI=1S/C67H137NS/c1-5-9-13-16-19-21-23-25-26-27-28-29-30-31-32-33-34-35-37-41-46-52-60-67(61-54-50-55-63-68-62-12-8-4)66(58-51-45-40-18-15-11-7-3)59-53-47-42-39-44-49-57-65-69-64-56-48-43-38-36-24-22-20-17-14-10-6-2/h66-68H,5-65H2,1-4H3
InChIKeyVEGPLUPXXCBNSP-UHFFFAOYSA-N
MW988.91 g/mol
LogP24.86
Rot. Bonds64

About N-butyl-6-(1-tetradecylsulfanylnonadecan-10-yl)triacontan-1-amine

N-butyl-6-(1-tetradecylsulfanylnonadecan-10-yl)triacontan-1-amine (PubChem CID 134405301) has the molecular formula C67H137NS and a molecular weight of 988.91 g/mol. Its IUPAC name is N-butyl-6-(1-tetradecylsulfanylnonadecan-10-yl)triacontan-1-amine.

Molecular Properties

Compound NameN-butyl-6-(1-tetradecylsulfanylnonadecan-10-yl)triacontan-1-amine
PubChem CID134405301
Molecular FormulaC67H137NS
Molecular Weight988.91 g/mol
Exact Mass988.05
IUPAC NameN-butyl-6-(1-tetradecylsulfanylnonadecan-10-yl)triacontan-1-amine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCNCCCC)C(CCCCCCCCC)CCCCCCCCCSCCCCCCCCCCCCCC
InChIInChI=1S/C67H137NS/c1-5-9-13-16-19-21-23-25-26-27-28-29-30-31-32-33-34-35-37-41-46-52-60-67(61-54-50-55-63-68-62-12-8-4)66(58-51-45-40-18-15-11-7-3)59-53-47-42-39-44-49-57-65-69-64-56-48-43-38-36-24-22-20-17-14-10-6-2/h66-68H,5-65H2,1-4H3
InChIKeyVEGPLUPXXCBNSP-UHFFFAOYSA-N
XLogP24.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds64
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.91
LogP ≤ 524.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-butyl-6-(1-tetradecylsulfanylnonadecan-10-yl)triacontan-1-amine with MolForge

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Related Compounds

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CID 90912834
2,2-dimethylpropane;2-methylnonane;N-methyl-N-propylpropan-1-amine;N-propylpropan-1-amine;1-propylsulfanylpropane
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2,4-Dimethyl-3-(3-methylbutan-2-yl)-5-methylsulfanylnonan-1-amine
CID 91504870
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7-[3-ethyl-4-(2-ethylsulfanylethyl)cyclopentyl]-N-methylheptan-1-amine
CID 130382797
7-methyl-N-(2-methylsulfanylethyl)tridecan-7-amine
CID 130426418
(2S)-2-methyl-2-[(2S)-2-methyl-1-methylsulfanylpentan-3-yl]-N-propylheptan-1-amine
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3-cycloheptyl-N-(2-ethylsulfanylethyl)propan-1-amine
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Frequently Asked Questions

What is the IUPAC name of N-butyl-6-(1-tetradecylsulfanylnonadecan-10-yl)triacontan-1-amine?
The IUPAC name of N-butyl-6-(1-tetradecylsulfanylnonadecan-10-yl)triacontan-1-amine (CID 134405301) is N-butyl-6-(1-tetradecylsulfanylnonadecan-10-yl)triacontan-1-amine.
What is the SMILES notation for N-butyl-6-(1-tetradecylsulfanylnonadecan-10-yl)triacontan-1-amine?
The canonical SMILES for N-butyl-6-(1-tetradecylsulfanylnonadecan-10-yl)triacontan-1-amine is CCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCNCCCC)C(CCCCCCCCC)CCCCCCCCCSCCCCCCCCCCCCCC.
What is the InChIKey of N-butyl-6-(1-tetradecylsulfanylnonadecan-10-yl)triacontan-1-amine?
The InChIKey is VEGPLUPXXCBNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H137NS/c1-5-9-13-16-19-21-23-25-26-27-28-29-30-31-32-33-34-35-37-41-46-52-60-67(61-54-50-55-63-68-62-12-8-4)66(58-51-45-40-18-15-11-7-3)59-53-47-42-39-44-49-57-65-69-64-56-48-43-38-36-24-22-20-17-14-10-6-2/h66-68H,5-65H2,1-4H3.
What are the key properties of N-butyl-6-(1-tetradecylsulfanylnonadecan-10-yl)triacontan-1-amine?
N-butyl-6-(1-tetradecylsulfanylnonadecan-10-yl)triacontan-1-amine has a molecular weight of 988.91 g/mol, XLogP of 24.86, 64 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(1-tetradecylsulfanylnonadecan-10-yl)triacontan-1-amine is sourced from PubChem (CID 134405301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).