N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine;ethane

C31H71NS — CID 170571523

IUPACN-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine;ethane
SMILESCC.CC.CC.CCCCCCCCCCN(CCSCC)CC(C)CCCCCCCC
InChIInChI=1S/C25H53NS.3C2H6/c1-5-8-10-12-14-15-17-19-21-26(22-23-27-7-3)24-25(4)20-18-16-13-11-9-6-2;3*1-2/h25H,5-24H2,1-4H3;3*1-2H3
InChIKeyBYXPRTIUSWFZPD-UHFFFAOYSA-N
MW489.98 g/mol
LogP11.65
Rot. Bonds22

About N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine;ethane

N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine;ethane (PubChem CID 170571523) has the molecular formula C31H71NS and a molecular weight of 489.98 g/mol. Its IUPAC name is N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine;ethane.

Molecular Properties

Compound NameN-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine;ethane
PubChem CID170571523
Molecular FormulaC31H71NS
Molecular Weight489.98 g/mol
Exact Mass489.53
IUPAC NameN-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine;ethane
SMILESCC.CC.CC.CCCCCCCCCCN(CCSCC)CC(C)CCCCCCCC
InChIInChI=1S/C25H53NS.3C2H6/c1-5-8-10-12-14-15-17-19-21-26(22-23-27-7-3)24-25(4)20-18-16-13-11-9-6-2;3*1-2/h25H,5-24H2,1-4H3;3*1-2H3
InChIKeyBYXPRTIUSWFZPD-UHFFFAOYSA-N
XLogP11.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 511.65
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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Frequently Asked Questions

What is the IUPAC name of N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine;ethane?
The IUPAC name of N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine;ethane (CID 170571523) is N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine;ethane.
What is the SMILES notation for N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine;ethane?
The canonical SMILES for N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine;ethane is CC.CC.CC.CCCCCCCCCCN(CCSCC)CC(C)CCCCCCCC.
What is the InChIKey of N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine;ethane?
The InChIKey is BYXPRTIUSWFZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53NS.3C2H6/c1-5-8-10-12-14-15-17-19-21-26(22-23-27-7-3)24-25(4)20-18-16-13-11-9-6-2;3*1-2/h25H,5-24H2,1-4H3;3*1-2H3.
What are the key properties of N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine;ethane?
N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine;ethane has a molecular weight of 489.98 g/mol, XLogP of 11.65, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-decyl-N-(2-ethylsulfanylethyl)-2-methyldecan-1-amine;ethane is sourced from PubChem (CID 170571523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).