5-(dimethylamino)-N-[2-[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]ethyl]naphthalene-1-sulfonimidic acid

C32H33N3O5S2 — CID 598469

IUPAC5-(dimethylamino)-N-[2-[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]ethyl]naphthalene-1-sulfonimidic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3cccc(CCN=S(=O)(O)c4cccc5c(N(C)C)cccc45)c3)cccc12
InChIInChI=1S/C32H33N3O5S2/c1-34(2)29-16-6-14-27-25(29)12-8-18-31(27)41(36,37)33-21-20-23-10-5-11-24(22-23)40-42(38,39)32-19-9-13-26-28(32)15-7-17-30(26)35(3)4/h5-19,22H,20-21H2,1-4H3,(H,33,36,37)
InChIKeyVYYPCZALMUEREW-UHFFFAOYSA-N
MW603.77 g/mol
LogP6.44
Rot. Bonds9

About 5-(dimethylamino)-N-[2-[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]ethyl]naphthalene-1-sulfonimidic acid

5-(dimethylamino)-N-[2-[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]ethyl]naphthalene-1-sulfonimidic acid (PubChem CID 598469) has the molecular formula C32H33N3O5S2 and a molecular weight of 603.77 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[2-[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]ethyl]naphthalene-1-sulfonimidic acid.

Molecular Properties

Compound Name5-(dimethylamino)-N-[2-[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]ethyl]naphthalene-1-sulfonimidic acid
PubChem CID598469
Molecular FormulaC32H33N3O5S2
Molecular Weight603.77 g/mol
Exact Mass603.19
IUPAC Name5-(dimethylamino)-N-[2-[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]ethyl]naphthalene-1-sulfonimidic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3cccc(CCN=S(=O)(O)c4cccc5c(N(C)C)cccc45)c3)cccc12
InChIInChI=1S/C32H33N3O5S2/c1-34(2)29-16-6-14-27-25(29)12-8-18-31(27)41(36,37)33-21-20-23-10-5-11-24(22-23)40-42(38,39)32-19-9-13-26-28(32)15-7-17-30(26)35(3)4/h5-19,22H,20-21H2,1-4H3,(H,33,36,37)
InChIKeyVYYPCZALMUEREW-UHFFFAOYSA-N
XLogP6.44
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[2-[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]ethyl]naphthalene-1-sulfonimidic acid?
The IUPAC name of 5-(dimethylamino)-N-[2-[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]ethyl]naphthalene-1-sulfonimidic acid (CID 598469) is 5-(dimethylamino)-N-[2-[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]ethyl]naphthalene-1-sulfonimidic acid.
What is the SMILES notation for 5-(dimethylamino)-N-[2-[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]ethyl]naphthalene-1-sulfonimidic acid?
The canonical SMILES for 5-(dimethylamino)-N-[2-[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]ethyl]naphthalene-1-sulfonimidic acid is CN(C)c1cccc2c(S(=O)(=O)Oc3cccc(CCN=S(=O)(O)c4cccc5c(N(C)C)cccc45)c3)cccc12.
What is the InChIKey of 5-(dimethylamino)-N-[2-[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]ethyl]naphthalene-1-sulfonimidic acid?
The InChIKey is VYYPCZALMUEREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O5S2/c1-34(2)29-16-6-14-27-25(29)12-8-18-31(27)41(36,37)33-21-20-23-10-5-11-24(22-23)40-42(38,39)32-19-9-13-26-28(32)15-7-17-30(26)35(3)4/h5-19,22H,20-21H2,1-4H3,(H,33,36,37).
What are the key properties of 5-(dimethylamino)-N-[2-[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]ethyl]naphthalene-1-sulfonimidic acid?
5-(dimethylamino)-N-[2-[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]ethyl]naphthalene-1-sulfonimidic acid has a molecular weight of 603.77 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-N-[2-[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]ethyl]naphthalene-1-sulfonimidic acid is sourced from PubChem (CID 598469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).