N,N-dimethyl-5-[11-(3-nitro-4-tributylstannylphenoxy)undecylsulfonyl]naphthalen-1-amine

C41H64N2O5SSn — CID 58247320

IUPACN,N-dimethyl-5-[11-(3-nitro-4-tributylstannylphenoxy)undecylsulfonyl]naphthalen-1-amine
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(OCCCCCCCCCCCS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C29H37N2O5S.3C4H9.Sn/c1-30(2)28-19-13-18-27-26(28)17-14-20-29(27)37(34,35)22-11-9-7-5-3-4-6-8-10-21-36-25-16-12-15-24(23-25)31(32)33;3*1-3-4-2;/h12-14,16-20,23H,3-11,21-22H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyKQSXISFNXDZJRA-UHFFFAOYSA-N
MW815.75 g/mol
LogP11.23
Rot. Bonds26

About N,N-dimethyl-5-[11-(3-nitro-4-tributylstannylphenoxy)undecylsulfonyl]naphthalen-1-amine

N,N-dimethyl-5-[11-(3-nitro-4-tributylstannylphenoxy)undecylsulfonyl]naphthalen-1-amine (PubChem CID 58247320) has the molecular formula C41H64N2O5SSn and a molecular weight of 815.75 g/mol. Its IUPAC name is N,N-dimethyl-5-[11-(3-nitro-4-tributylstannylphenoxy)undecylsulfonyl]naphthalen-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-[11-(3-nitro-4-tributylstannylphenoxy)undecylsulfonyl]naphthalen-1-amine
PubChem CID58247320
Molecular FormulaC41H64N2O5SSn
Molecular Weight815.75 g/mol
Exact Mass816.36
IUPAC NameN,N-dimethyl-5-[11-(3-nitro-4-tributylstannylphenoxy)undecylsulfonyl]naphthalen-1-amine
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(OCCCCCCCCCCCS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C29H37N2O5S.3C4H9.Sn/c1-30(2)28-19-13-18-27-26(28)17-14-20-29(27)37(34,35)22-11-9-7-5-3-4-6-8-10-21-36-25-16-12-15-24(23-25)31(32)33;3*1-3-4-2;/h12-14,16-20,23H,3-11,21-22H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyKQSXISFNXDZJRA-UHFFFAOYSA-N
XLogP11.23
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.75
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine
CID 58247277
butyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 46854645
5-[4-[2-[2-(5,5-dimethylhexoxy)ethoxy]ethoxy]butylsulfonyl]-N,N-dimethylnaphthalen-1-amine
CID 159546843
6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 170856976
tributyl-(4-fluoro-2-nitrophenyl)stannane
CID 23087155
5-(dimethylamino)-N-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide
CID 137348720
heptyl 2-nitrobenzenesulfonate
CID 19702404
2-[5-(dimethylamino)naphthalen-1-yl]sulfonylethyl carbonochloridate
CID 10991480
[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate
CID 598472
1-nitro-3-octoxybenzene
CID 3442932
(11-isocyano-11-methyldodecyl) 5-(dimethylamino)naphthalene-1-sulfonate
CID 59859524
5-heptoxy-2-nitrobenzonitrile
CID 115501456

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[11-(3-nitro-4-tributylstannylphenoxy)undecylsulfonyl]naphthalen-1-amine?
The IUPAC name of N,N-dimethyl-5-[11-(3-nitro-4-tributylstannylphenoxy)undecylsulfonyl]naphthalen-1-amine (CID 58247320) is N,N-dimethyl-5-[11-(3-nitro-4-tributylstannylphenoxy)undecylsulfonyl]naphthalen-1-amine.
What is the SMILES notation for N,N-dimethyl-5-[11-(3-nitro-4-tributylstannylphenoxy)undecylsulfonyl]naphthalen-1-amine?
The canonical SMILES for N,N-dimethyl-5-[11-(3-nitro-4-tributylstannylphenoxy)undecylsulfonyl]naphthalen-1-amine is CCCC[Sn](CCCC)(CCCC)c1ccc(OCCCCCCCCCCCS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-5-[11-(3-nitro-4-tributylstannylphenoxy)undecylsulfonyl]naphthalen-1-amine?
The InChIKey is KQSXISFNXDZJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N2O5S.3C4H9.Sn/c1-30(2)28-19-13-18-27-26(28)17-14-20-29(27)37(34,35)22-11-9-7-5-3-4-6-8-10-21-36-25-16-12-15-24(23-25)31(32)33;3*1-3-4-2;/h12-14,16-20,23H,3-11,21-22H2,1-2H3;3*1,3-4H2,2H3;.
What are the key properties of N,N-dimethyl-5-[11-(3-nitro-4-tributylstannylphenoxy)undecylsulfonyl]naphthalen-1-amine?
N,N-dimethyl-5-[11-(3-nitro-4-tributylstannylphenoxy)undecylsulfonyl]naphthalen-1-amine has a molecular weight of 815.75 g/mol, XLogP of 11.23, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[11-(3-nitro-4-tributylstannylphenoxy)undecylsulfonyl]naphthalen-1-amine is sourced from PubChem (CID 58247320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).