acridine;2-amino-5-(2-aminoethyl)naphthalene-1-sulfonic acid;isothiocyanic acid

C26H24N4O3S2 — CID 174796595

IUPACacridine;2-amino-5-(2-aminoethyl)naphthalene-1-sulfonic acid;isothiocyanic acid
SMILESN=C=S.NCCc1cccc2c(S(=O)(=O)O)c(N)ccc12.c1ccc2nc3ccccc3cc2c1
InChIInChI=1S/C13H9N.C12H14N2O3S.CHNS/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;13-7-6-8-2-1-3-10-9(8)4-5-11(14)12(10)18(15,16)17;2-1-3/h1-9H;1-5H,6-7,13-14H2,(H,15,16,17);2H
InChIKeyNUWIMCHOLQBIGS-UHFFFAOYSA-N
MW504.64 g/mol
LogP5.23
Rot. Bonds3

About acridine;2-amino-5-(2-aminoethyl)naphthalene-1-sulfonic acid;isothiocyanic acid

acridine;2-amino-5-(2-aminoethyl)naphthalene-1-sulfonic acid;isothiocyanic acid (PubChem CID 174796595) has the molecular formula C26H24N4O3S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is acridine;2-amino-5-(2-aminoethyl)naphthalene-1-sulfonic acid;isothiocyanic acid.

Molecular Properties

Compound Nameacridine;2-amino-5-(2-aminoethyl)naphthalene-1-sulfonic acid;isothiocyanic acid
PubChem CID174796595
Molecular FormulaC26H24N4O3S2
Molecular Weight504.64 g/mol
Exact Mass504.13
IUPAC Nameacridine;2-amino-5-(2-aminoethyl)naphthalene-1-sulfonic acid;isothiocyanic acid
SMILESN=C=S.NCCc1cccc2c(S(=O)(=O)O)c(N)ccc12.c1ccc2nc3ccccc3cc2c1
InChIInChI=1S/C13H9N.C12H14N2O3S.CHNS/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;13-7-6-8-2-1-3-10-9(8)4-5-11(14)12(10)18(15,16)17;2-1-3/h1-9H;1-5H,6-7,13-14H2,(H,15,16,17);2H
InChIKeyNUWIMCHOLQBIGS-UHFFFAOYSA-N
XLogP5.23
TPSA143.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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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Related Compounds

N-[4-[(6-fluoro-2-methylquinolin-4-yl)methyl]phenyl]naphthalene-1-sulfonamide
CID 68111217
Quinonaphthothiazine
CID 129886314
1-N,1-N-diethyl-4-N-(2,4,5,8-tetramethylquinolin-6-yl)pentane-1,4-diamine;naphthalene-1,5-disulfonic acid
CID 430594
7-Ethyl-12-methylbenzo[a]acridin-7-ium;4-methylbenzenesulfonate
CID 24188695
Benzo[a]phenazine-4,11-disulfonic acid
CID 23464453
3-[2-[2-Chloro-3-[2-[4-propyl-7-(trioxidanylsulfanyl)benzo[f]quinolin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-4-propylbenzo[f]quinolin-4-ium-7-sulfonic acid
CID 72519986
3-[2-[2-Chloro-3-[2-(4-propyl-7-sulfobenzo[f]quinolin-4-ium-3-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-propylbenzo[f]quinoline-7-sulfonic acid
CID 72594002
5-(2-Aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine
CID 87148423
Acridine;5-(2-aminoethylamino)naphthalene-1-sulfonic acid;1-isothiocyanatoacridine
CID 87251079
2-acetamido-6-[(E)-2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid;acridine
CID 87891819
Benzo[a]acridine-1-sulfonamide
CID 87964797
CID 88185937
CID 88185937

Frequently Asked Questions

What is the IUPAC name of acridine;2-amino-5-(2-aminoethyl)naphthalene-1-sulfonic acid;isothiocyanic acid?
The IUPAC name of acridine;2-amino-5-(2-aminoethyl)naphthalene-1-sulfonic acid;isothiocyanic acid (CID 174796595) is acridine;2-amino-5-(2-aminoethyl)naphthalene-1-sulfonic acid;isothiocyanic acid.
What is the SMILES notation for acridine;2-amino-5-(2-aminoethyl)naphthalene-1-sulfonic acid;isothiocyanic acid?
The canonical SMILES for acridine;2-amino-5-(2-aminoethyl)naphthalene-1-sulfonic acid;isothiocyanic acid is N=C=S.NCCc1cccc2c(S(=O)(=O)O)c(N)ccc12.c1ccc2nc3ccccc3cc2c1.
What is the InChIKey of acridine;2-amino-5-(2-aminoethyl)naphthalene-1-sulfonic acid;isothiocyanic acid?
The InChIKey is NUWIMCHOLQBIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N.C12H14N2O3S.CHNS/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;13-7-6-8-2-1-3-10-9(8)4-5-11(14)12(10)18(15,16)17;2-1-3/h1-9H;1-5H,6-7,13-14H2,(H,15,16,17);2H.
What are the key properties of acridine;2-amino-5-(2-aminoethyl)naphthalene-1-sulfonic acid;isothiocyanic acid?
acridine;2-amino-5-(2-aminoethyl)naphthalene-1-sulfonic acid;isothiocyanic acid has a molecular weight of 504.64 g/mol, XLogP of 5.23, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acridine;2-amino-5-(2-aminoethyl)naphthalene-1-sulfonic acid;isothiocyanic acid is sourced from PubChem (CID 174796595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).