[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate

C33H35N3O5S2 — CID 598471

IUPAC[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCC(Cc1ccc(OS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C33H35N3O5S2/c1-23(34-42(37,38)32-16-8-10-26-28(32)12-6-14-30(26)35(2)3)22-24-18-20-25(21-19-24)41-43(39,40)33-17-9-11-27-29(33)13-7-15-31(27)36(4)5/h6-21,23,34H,22H2,1-5H3
InChIKeyHJDDALDTJPQCCX-UHFFFAOYSA-N
MW617.79 g/mol
LogP5.80
Rot. Bonds10

About [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate

[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 598471) has the molecular formula C33H35N3O5S2 and a molecular weight of 617.79 g/mol. Its IUPAC name is [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Name[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate
PubChem CID598471
Molecular FormulaC33H35N3O5S2
Molecular Weight617.79 g/mol
Exact Mass617.20
IUPAC Name[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCC(Cc1ccc(OS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C33H35N3O5S2/c1-23(34-42(37,38)32-16-8-10-26-28(32)12-6-14-30(26)35(2)3)22-24-18-20-25(21-19-24)41-43(39,40)33-17-9-11-27-29(33)13-7-15-31(27)36(4)5/h6-21,23,34H,22H2,1-5H3
InChIKeyHJDDALDTJPQCCX-UHFFFAOYSA-N
XLogP5.80
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.79
LogP ≤ 55.80
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 [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate (CID 598471) is [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate is CC(Cc1ccc(OS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12.
What is the InChIKey of [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is HJDDALDTJPQCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5S2/c1-23(34-42(37,38)32-16-8-10-26-28(32)12-6-14-30(26)35(2)3)22-24-18-20-25(21-19-24)41-43(39,40)33-17-9-11-27-29(33)13-7-15-31(27)36(4)5/h6-21,23,34H,22H2,1-5H3.
What are the key properties of [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate?
[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 617.79 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]phenyl] 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 598471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).