5-[4-[2-[2-(5,5-dimethylhexoxy)ethoxy]ethoxy]butylsulfonyl]-N,N-dimethylnaphthalen-1-amine

C28H45NO5S — CID 159546843

IUPAC5-[4-[2-[2-(5,5-dimethylhexoxy)ethoxy]ethoxy]butylsulfonyl]-N,N-dimethylnaphthalen-1-amine
SMILESCN(C)c1cccc2c(S(=O)(=O)CCCCOCCOCCOCCCCC(C)(C)C)cccc12
InChIInChI=1S/C28H45NO5S/c1-28(2,3)16-6-7-17-32-19-21-34-22-20-33-18-8-9-23-35(30,31)27-15-11-12-24-25(27)13-10-14-26(24)29(4)5/h10-15H,6-9,16-23H2,1-5H3
InChIKeyMEXCPFWANCFEHX-UHFFFAOYSA-N
MW507.74 g/mol
LogP5.73
Rot. Bonds17

About 5-[4-[2-[2-(5,5-dimethylhexoxy)ethoxy]ethoxy]butylsulfonyl]-N,N-dimethylnaphthalen-1-amine

5-[4-[2-[2-(5,5-dimethylhexoxy)ethoxy]ethoxy]butylsulfonyl]-N,N-dimethylnaphthalen-1-amine (PubChem CID 159546843) has the molecular formula C28H45NO5S and a molecular weight of 507.74 g/mol. Its IUPAC name is 5-[4-[2-[2-(5,5-dimethylhexoxy)ethoxy]ethoxy]butylsulfonyl]-N,N-dimethylnaphthalen-1-amine.

Molecular Properties

Compound Name5-[4-[2-[2-(5,5-dimethylhexoxy)ethoxy]ethoxy]butylsulfonyl]-N,N-dimethylnaphthalen-1-amine
PubChem CID159546843
Molecular FormulaC28H45NO5S
Molecular Weight507.74 g/mol
Exact Mass507.30
IUPAC Name5-[4-[2-[2-(5,5-dimethylhexoxy)ethoxy]ethoxy]butylsulfonyl]-N,N-dimethylnaphthalen-1-amine
SMILESCN(C)c1cccc2c(S(=O)(=O)CCCCOCCOCCOCCCCC(C)(C)C)cccc12
InChIInChI=1S/C28H45NO5S/c1-28(2,3)16-6-7-17-32-19-21-34-22-20-33-18-8-9-23-35(30,31)27-15-11-12-24-25(27)13-10-14-26(24)29(4)5/h10-15H,6-9,16-23H2,1-5H3
InChIKeyMEXCPFWANCFEHX-UHFFFAOYSA-N
XLogP5.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.74
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine
CID 58247277
(11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate
CID 59859524
5-(dimethylamino)-N-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide
CID 137348720
2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl carbonochloridate
CID 10991480
N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 155460184
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 142573981
butyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 46854645
6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 170856976
5-(dimethylamino)-N-(3-propoxypropyl)naphthalene-1-sulfonamide
CID 3456348
ethyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 14290422
2-[5-(dimethylamino)naphthalen-1-yl]sulfonylacetonitrile
CID 175383513
N-[2-(2-aminooxyethoxy)ethoxy]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 10970664

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[2-(5,5-dimethylhexoxy)ethoxy]ethoxy]butylsulfonyl]-N,N-dimethylnaphthalen-1-amine?
The IUPAC name of 5-[4-[2-[2-(5,5-dimethylhexoxy)ethoxy]ethoxy]butylsulfonyl]-N,N-dimethylnaphthalen-1-amine (CID 159546843) is 5-[4-[2-[2-(5,5-dimethylhexoxy)ethoxy]ethoxy]butylsulfonyl]-N,N-dimethylnaphthalen-1-amine.
What is the SMILES notation for 5-[4-[2-[2-(5,5-dimethylhexoxy)ethoxy]ethoxy]butylsulfonyl]-N,N-dimethylnaphthalen-1-amine?
The canonical SMILES for 5-[4-[2-[2-(5,5-dimethylhexoxy)ethoxy]ethoxy]butylsulfonyl]-N,N-dimethylnaphthalen-1-amine is CN(C)c1cccc2c(S(=O)(=O)CCCCOCCOCCOCCCCC(C)(C)C)cccc12.
What is the InChIKey of 5-[4-[2-[2-(5,5-dimethylhexoxy)ethoxy]ethoxy]butylsulfonyl]-N,N-dimethylnaphthalen-1-amine?
The InChIKey is MEXCPFWANCFEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO5S/c1-28(2,3)16-6-7-17-32-19-21-34-22-20-33-18-8-9-23-35(30,31)27-15-11-12-24-25(27)13-10-14-26(24)29(4)5/h10-15H,6-9,16-23H2,1-5H3.
What are the key properties of 5-[4-[2-[2-(5,5-dimethylhexoxy)ethoxy]ethoxy]butylsulfonyl]-N,N-dimethylnaphthalen-1-amine?
5-[4-[2-[2-(5,5-dimethylhexoxy)ethoxy]ethoxy]butylsulfonyl]-N,N-dimethylnaphthalen-1-amine has a molecular weight of 507.74 g/mol, XLogP of 5.73, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[2-(5,5-dimethylhexoxy)ethoxy]ethoxy]butylsulfonyl]-N,N-dimethylnaphthalen-1-amine is sourced from PubChem (CID 159546843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).