N-[4-(acridin-9-ylamino)phenyl]-3-(quinolin-4-ylamino)propane-1-sulfonamide;hydrobromide

C31H28BrN5O2S — CID 90680172

IUPACN-[4-(acridin-9-ylamino)phenyl]-3-(quinolin-4-ylamino)propane-1-sulfonamide;hydrobromide
SMILESBr.O=S(=O)(CCCNc1ccnc2ccccc12)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C31H27N5O2S.BrH/c37-39(38,21-7-19-32-28-18-20-33-27-11-4-1-8-24(27)28)36-23-16-14-22(15-17-23)34-31-25-9-2-5-12-29(25)35-30-13-6-3-10-26(30)31;/h1-6,8-18,20,36H,7,19,21H2,(H,32,33)(H,34,35);1H
InChIKeyVFJQXCQDUGAEQY-UHFFFAOYSA-N
MW614.57 g/mol
LogP7.50
Rot. Bonds9

About N-[4-(acridin-9-ylamino)phenyl]-3-(quinolin-4-ylamino)propane-1-sulfonamide;hydrobromide

N-[4-(acridin-9-ylamino)phenyl]-3-(quinolin-4-ylamino)propane-1-sulfonamide;hydrobromide (PubChem CID 90680172) has the molecular formula C31H28BrN5O2S and a molecular weight of 614.57 g/mol. Its IUPAC name is N-[4-(acridin-9-ylamino)phenyl]-3-(quinolin-4-ylamino)propane-1-sulfonamide;hydrobromide.

Molecular Properties

Compound NameN-[4-(acridin-9-ylamino)phenyl]-3-(quinolin-4-ylamino)propane-1-sulfonamide;hydrobromide
PubChem CID90680172
Molecular FormulaC31H28BrN5O2S
Molecular Weight614.57 g/mol
Exact Mass613.11
IUPAC NameN-[4-(acridin-9-ylamino)phenyl]-3-(quinolin-4-ylamino)propane-1-sulfonamide;hydrobromide
SMILESBr.O=S(=O)(CCCNc1ccnc2ccccc12)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C31H27N5O2S.BrH/c37-39(38,21-7-19-32-28-18-20-33-27-11-4-1-8-24(27)28)36-23-16-14-22(15-17-23)34-31-25-9-2-5-12-29(25)35-30-13-6-3-10-26(30)31;/h1-6,8-18,20,36H,7,19,21H2,(H,32,33)(H,34,35);1H
InChIKeyVFJQXCQDUGAEQY-UHFFFAOYSA-N
XLogP7.50
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.57
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Bis(3)-cognitin
CID 12069888
Ucl1848
CID 9811445
Acridine, 9,9'-tetramethylenediiminobis-
CID 42755
Bis-9-aminoacridine
CID 153631
Tacrine(8)-4-aminoquinoline
CID 656986
4'-(9-Acridinylamino)methanesulfonanilide
CID 107678
N,N'-Bis(9-acridinyl)-1,5-pentanediamine
CID 43726
1,6-Hexanediamine, N,N'-di-4-quinolinyl-
CID 151778
1,8-Octanediamine, N,N'-di-4-quinolinyl-
CID 151780
1,10-Decanediamine, N,N'-di-4-quinolinyl-
CID 151782
6,10-Diaza-1,5(1,4)-diquinolin-1-iuma-3(1,3),8(1,4)-dibenzenacyclodecaphane-11,51-diium
CID 656733
N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylpentane-1,5-Diamine
CID 9549197

Frequently Asked Questions

What is the IUPAC name of N-[4-(acridin-9-ylamino)phenyl]-3-(quinolin-4-ylamino)propane-1-sulfonamide;hydrobromide?
The IUPAC name of N-[4-(acridin-9-ylamino)phenyl]-3-(quinolin-4-ylamino)propane-1-sulfonamide;hydrobromide (CID 90680172) is N-[4-(acridin-9-ylamino)phenyl]-3-(quinolin-4-ylamino)propane-1-sulfonamide;hydrobromide.
What is the SMILES notation for N-[4-(acridin-9-ylamino)phenyl]-3-(quinolin-4-ylamino)propane-1-sulfonamide;hydrobromide?
The canonical SMILES for N-[4-(acridin-9-ylamino)phenyl]-3-(quinolin-4-ylamino)propane-1-sulfonamide;hydrobromide is Br.O=S(=O)(CCCNc1ccnc2ccccc12)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1.
What is the InChIKey of N-[4-(acridin-9-ylamino)phenyl]-3-(quinolin-4-ylamino)propane-1-sulfonamide;hydrobromide?
The InChIKey is VFJQXCQDUGAEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O2S.BrH/c37-39(38,21-7-19-32-28-18-20-33-27-11-4-1-8-24(27)28)36-23-16-14-22(15-17-23)34-31-25-9-2-5-12-29(25)35-30-13-6-3-10-26(30)31;/h1-6,8-18,20,36H,7,19,21H2,(H,32,33)(H,34,35);1H.
What are the key properties of N-[4-(acridin-9-ylamino)phenyl]-3-(quinolin-4-ylamino)propane-1-sulfonamide;hydrobromide?
N-[4-(acridin-9-ylamino)phenyl]-3-(quinolin-4-ylamino)propane-1-sulfonamide;hydrobromide has a molecular weight of 614.57 g/mol, XLogP of 7.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acridin-9-ylamino)phenyl]-3-(quinolin-4-ylamino)propane-1-sulfonamide;hydrobromide is sourced from PubChem (CID 90680172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).