1-[3,7-dimethyloctyl(sulfino)amino]-3,7-dimethyloctane

C20H43NO2S — CID 91025574

IUPAC1-[3,7-dimethyloctyl(sulfino)amino]-3,7-dimethyloctane
SMILESCC(C)CCCC(C)CCN(CCC(C)CCCC(C)C)S(=O)O
InChIInChI=1S/C20H43NO2S/c1-17(2)9-7-11-19(5)13-15-21(24(22)23)16-14-20(6)12-8-10-18(3)4/h17-20H,7-16H2,1-6H3,(H,22,23)
InChIKeyDTRQHZRCSJUEOK-UHFFFAOYSA-N
MW361.64 g/mol
LogP6.13
Rot. Bonds15

About 1-[3,7-dimethyloctyl(sulfino)amino]-3,7-dimethyloctane

1-[3,7-dimethyloctyl(sulfino)amino]-3,7-dimethyloctane (PubChem CID 91025574) has the molecular formula C20H43NO2S and a molecular weight of 361.64 g/mol. Its IUPAC name is 1-[3,7-dimethyloctyl(sulfino)amino]-3,7-dimethyloctane.

Molecular Properties

Compound Name1-[3,7-dimethyloctyl(sulfino)amino]-3,7-dimethyloctane
PubChem CID91025574
Molecular FormulaC20H43NO2S
Molecular Weight361.64 g/mol
Exact Mass361.30
IUPAC Name1-[3,7-dimethyloctyl(sulfino)amino]-3,7-dimethyloctane
SMILESCC(C)CCCC(C)CCN(CCC(C)CCCC(C)C)S(=O)O
InChIInChI=1S/C20H43NO2S/c1-17(2)9-7-11-19(5)13-15-21(24(22)23)16-14-20(6)12-8-10-18(3)4/h17-20H,7-16H2,1-6H3,(H,22,23)
InChIKeyDTRQHZRCSJUEOK-UHFFFAOYSA-N
XLogP6.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.64
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,7-dimethyloctyl(sulfino)amino]-3,7-dimethyloctane?
The IUPAC name of 1-[3,7-dimethyloctyl(sulfino)amino]-3,7-dimethyloctane (CID 91025574) is 1-[3,7-dimethyloctyl(sulfino)amino]-3,7-dimethyloctane.
What is the SMILES notation for 1-[3,7-dimethyloctyl(sulfino)amino]-3,7-dimethyloctane?
The canonical SMILES for 1-[3,7-dimethyloctyl(sulfino)amino]-3,7-dimethyloctane is CC(C)CCCC(C)CCN(CCC(C)CCCC(C)C)S(=O)O.
What is the InChIKey of 1-[3,7-dimethyloctyl(sulfino)amino]-3,7-dimethyloctane?
The InChIKey is DTRQHZRCSJUEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43NO2S/c1-17(2)9-7-11-19(5)13-15-21(24(22)23)16-14-20(6)12-8-10-18(3)4/h17-20H,7-16H2,1-6H3,(H,22,23).
What are the key properties of 1-[3,7-dimethyloctyl(sulfino)amino]-3,7-dimethyloctane?
1-[3,7-dimethyloctyl(sulfino)amino]-3,7-dimethyloctane has a molecular weight of 361.64 g/mol, XLogP of 6.13, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,7-dimethyloctyl(sulfino)amino]-3,7-dimethyloctane is sourced from PubChem (CID 91025574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).