acridine;5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine

C39H31N5O3S2 — CID 87251079

IUPACacridine;5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine
SMILESNCCNc1cccc2c(S(=O)(=O)O)cccc12.S=C=Nc1cccc2nc3ccccc3cc12.c1ccc2nc3ccccc3cc2c1
InChIInChI=1S/C14H8N2S.C13H9N.C12H14N2O3S/c17-9-15-13-6-3-7-14-11(13)8-10-4-1-2-5-12(10)16-14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;13-7-8-14-11-5-1-4-10-9(11)3-2-6-12(10)18(15,16)17/h1-8H;1-9H;1-6,14H,7-8,13H2,(H,15,16,17)
InChIKeyMMISFGRUWSZSQZ-UHFFFAOYSA-N
MW681.84 g/mol
LogP8.97
Rot. Bonds5

About acridine;5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine

acridine;5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine (PubChem CID 87251079) has the molecular formula C39H31N5O3S2 and a molecular weight of 681.84 g/mol. Its IUPAC name is acridine;5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine.

Molecular Properties

Compound Nameacridine;5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine
PubChem CID87251079
Molecular FormulaC39H31N5O3S2
Molecular Weight681.84 g/mol
Exact Mass681.19
IUPAC Nameacridine;5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine
SMILESNCCNc1cccc2c(S(=O)(=O)O)cccc12.S=C=Nc1cccc2nc3ccccc3cc12.c1ccc2nc3ccccc3cc2c1
InChIInChI=1S/C14H8N2S.C13H9N.C12H14N2O3S/c17-9-15-13-6-3-7-14-11(13)8-10-4-1-2-5-12(10)16-14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;13-7-8-14-11-5-1-4-10-9(11)3-2-6-12(10)18(15,16)17/h1-8H;1-9H;1-6,14H,7-8,13H2,(H,15,16,17)
InChIKeyMMISFGRUWSZSQZ-UHFFFAOYSA-N
XLogP8.97
TPSA130.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 58.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acridine;5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine?
The IUPAC name of acridine;5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine (CID 87251079) is acridine;5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine.
What is the SMILES notation for acridine;5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine?
The canonical SMILES for acridine;5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine is NCCNc1cccc2c(S(=O)(=O)O)cccc12.S=C=Nc1cccc2nc3ccccc3cc12.c1ccc2nc3ccccc3cc2c1.
What is the InChIKey of acridine;5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine?
The InChIKey is MMISFGRUWSZSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2S.C13H9N.C12H14N2O3S/c17-9-15-13-6-3-7-14-11(13)8-10-4-1-2-5-12(10)16-14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;13-7-8-14-11-5-1-4-10-9(11)3-2-6-12(10)18(15,16)17/h1-8H;1-9H;1-6,14H,7-8,13H2,(H,15,16,17).
What are the key properties of acridine;5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine?
acridine;5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine has a molecular weight of 681.84 g/mol, XLogP of 8.97, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acridine;5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine is sourced from PubChem (CID 87251079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).