N,N-diethyl-2-(2-hexyl-2-methylnonyl)sulfanylethanamine

C22H47NS — CID 134332053

IUPACN,N-diethyl-2-(2-hexyl-2-methylnonyl)sulfanylethanamine
SMILESCCCCCCCC(C)(CCCCCC)CSCCN(CC)CC
InChIInChI=1S/C22H47NS/c1-6-10-12-14-16-18-22(5,17-15-13-11-7-2)21-24-20-19-23(8-3)9-4/h6-21H2,1-5H3
InChIKeyNANDJUOUILPNIV-UHFFFAOYSA-N
MW357.69 g/mol
LogP7.40
Rot. Bonds18

About N,N-diethyl-2-(2-hexyl-2-methylnonyl)sulfanylethanamine

N,N-diethyl-2-(2-hexyl-2-methylnonyl)sulfanylethanamine (PubChem CID 134332053) has the molecular formula C22H47NS and a molecular weight of 357.69 g/mol. Its IUPAC name is N,N-diethyl-2-(2-hexyl-2-methylnonyl)sulfanylethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-(2-hexyl-2-methylnonyl)sulfanylethanamine
PubChem CID134332053
Molecular FormulaC22H47NS
Molecular Weight357.69 g/mol
Exact Mass357.34
IUPAC NameN,N-diethyl-2-(2-hexyl-2-methylnonyl)sulfanylethanamine
SMILESCCCCCCCC(C)(CCCCCC)CSCCN(CC)CC
InChIInChI=1S/C22H47NS/c1-6-10-12-14-16-18-22(5,17-15-13-11-7-2)21-24-20-19-23(8-3)9-4/h6-21H2,1-5H3
InChIKeyNANDJUOUILPNIV-UHFFFAOYSA-N
XLogP7.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.69
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylnonane;N-methyl-N-propylpropan-1-amine;1-propylsulfanylpropane
CID 91482705
N-methyl-N-[1-[4-methyl-4-(2-methylpropyl)octyl]sulfanylpropyl]butan-1-amine
CID 123345204
2-(3-butyl-3-methyldecyl)sulfanyl-N,N-dimethylethanamine
CID 129121245
2-(3-ethyl-3-methylnonyl)sulfanyl-N,N-dimethylethanamine
CID 129124810
4-(3-Ethyl-3-methylnonyl)thiomorpholine
CID 134441386
4-(3-Methyl-3-pentylnonyl)thiomorpholine
CID 134441480
4,4-Dimethyloctane;ethane;4-methylthiomorpholine
CID 144947041
N-[2-(3,7-dimethyloctylsulfanyl)ethyl]-N-propylpropan-1-amine
CID 155023428
2-(3-butyl-3-methylheptyl)sulfanyl-N,N-dimethylethanamine
CID 155140542
2-[7-[2-(dimethylamino)ethylsulfanyl]-4,8-dimethylnonan-3-yl]sulfanyl-N,N-dimethylethanamine
CID 167035324
ethane;N-methyl-N-propylnonan-1-amine;1-propylsulfanylpropane;6-propyltridecane
CID 176555518
N-[9-(2-butyloctylsulfanyl)nonyl]-N-(4-methylhexyl)decan-1-amine;ethane;3-ethylnonane;propane
CID 179048748

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(2-hexyl-2-methylnonyl)sulfanylethanamine?
The IUPAC name of N,N-diethyl-2-(2-hexyl-2-methylnonyl)sulfanylethanamine (CID 134332053) is N,N-diethyl-2-(2-hexyl-2-methylnonyl)sulfanylethanamine.
What is the SMILES notation for N,N-diethyl-2-(2-hexyl-2-methylnonyl)sulfanylethanamine?
The canonical SMILES for N,N-diethyl-2-(2-hexyl-2-methylnonyl)sulfanylethanamine is CCCCCCCC(C)(CCCCCC)CSCCN(CC)CC.
What is the InChIKey of N,N-diethyl-2-(2-hexyl-2-methylnonyl)sulfanylethanamine?
The InChIKey is NANDJUOUILPNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NS/c1-6-10-12-14-16-18-22(5,17-15-13-11-7-2)21-24-20-19-23(8-3)9-4/h6-21H2,1-5H3.
What are the key properties of N,N-diethyl-2-(2-hexyl-2-methylnonyl)sulfanylethanamine?
N,N-diethyl-2-(2-hexyl-2-methylnonyl)sulfanylethanamine has a molecular weight of 357.69 g/mol, XLogP of 7.40, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(2-hexyl-2-methylnonyl)sulfanylethanamine is sourced from PubChem (CID 134332053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).