9-(2-butyloctylsulfonyl)-N-[9-(2-butyloctylsulfonyl)nonyl]nonan-1-amine

C42H87NO4S2 — CID 176689547

IUPAC9-(2-butyloctylsulfonyl)-N-[9-(2-butyloctylsulfonyl)nonyl]nonan-1-amine
SMILESCCCCCCC(CCCC)CS(=O)(=O)CCCCCCCCCNCCCCCCCCCS(=O)(=O)CC(CCCC)CCCCCC
InChIInChI=1S/C42H87NO4S2/c1-5-9-13-25-33-41(31-11-7-3)39-48(44,45)37-29-23-19-15-17-21-27-35-43-36-28-22-18-16-20-24-30-38-49(46,47)40-42(32-12-8-4)34-26-14-10-6-2/h41-43H,5-40H2,1-4H3
InChIKeyJFKSFPLSYFJPJS-UHFFFAOYSA-N
MW734.29 g/mol
LogP12.42
Rot. Bonds40

About 9-(2-butyloctylsulfonyl)-N-[9-(2-butyloctylsulfonyl)nonyl]nonan-1-amine

9-(2-butyloctylsulfonyl)-N-[9-(2-butyloctylsulfonyl)nonyl]nonan-1-amine (PubChem CID 176689547) has the molecular formula C42H87NO4S2 and a molecular weight of 734.29 g/mol. Its IUPAC name is 9-(2-butyloctylsulfonyl)-N-[9-(2-butyloctylsulfonyl)nonyl]nonan-1-amine.

Molecular Properties

Compound Name9-(2-butyloctylsulfonyl)-N-[9-(2-butyloctylsulfonyl)nonyl]nonan-1-amine
PubChem CID176689547
Molecular FormulaC42H87NO4S2
Molecular Weight734.29 g/mol
Exact Mass733.61
IUPAC Name9-(2-butyloctylsulfonyl)-N-[9-(2-butyloctylsulfonyl)nonyl]nonan-1-amine
SMILESCCCCCCC(CCCC)CS(=O)(=O)CCCCCCCCCNCCCCCCCCCS(=O)(=O)CC(CCCC)CCCCCC
InChIInChI=1S/C42H87NO4S2/c1-5-9-13-25-33-41(31-11-7-3)39-48(44,45)37-29-23-19-15-17-21-27-35-43-36-28-22-18-16-20-24-30-38-49(46,47)40-42(32-12-8-4)34-26-14-10-6-2/h41-43H,5-40H2,1-4H3
InChIKeyJFKSFPLSYFJPJS-UHFFFAOYSA-N
XLogP12.42
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.29
LogP ≤ 512.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 9-(2-butyloctylsulfonyl)-N-[9-(2-butyloctylsulfonyl)nonyl]nonan-1-amine?
The IUPAC name of 9-(2-butyloctylsulfonyl)-N-[9-(2-butyloctylsulfonyl)nonyl]nonan-1-amine (CID 176689547) is 9-(2-butyloctylsulfonyl)-N-[9-(2-butyloctylsulfonyl)nonyl]nonan-1-amine.
What is the SMILES notation for 9-(2-butyloctylsulfonyl)-N-[9-(2-butyloctylsulfonyl)nonyl]nonan-1-amine?
The canonical SMILES for 9-(2-butyloctylsulfonyl)-N-[9-(2-butyloctylsulfonyl)nonyl]nonan-1-amine is CCCCCCC(CCCC)CS(=O)(=O)CCCCCCCCCNCCCCCCCCCS(=O)(=O)CC(CCCC)CCCCCC.
What is the InChIKey of 9-(2-butyloctylsulfonyl)-N-[9-(2-butyloctylsulfonyl)nonyl]nonan-1-amine?
The InChIKey is JFKSFPLSYFJPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H87NO4S2/c1-5-9-13-25-33-41(31-11-7-3)39-48(44,45)37-29-23-19-15-17-21-27-35-43-36-28-22-18-16-20-24-30-38-49(46,47)40-42(32-12-8-4)34-26-14-10-6-2/h41-43H,5-40H2,1-4H3.
What are the key properties of 9-(2-butyloctylsulfonyl)-N-[9-(2-butyloctylsulfonyl)nonyl]nonan-1-amine?
9-(2-butyloctylsulfonyl)-N-[9-(2-butyloctylsulfonyl)nonyl]nonan-1-amine has a molecular weight of 734.29 g/mol, XLogP of 12.42, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-butyloctylsulfonyl)-N-[9-(2-butyloctylsulfonyl)nonyl]nonan-1-amine is sourced from PubChem (CID 176689547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).