2-[4-[[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine

C25H30N7O2S+ — CID 3368406

IUPAC2-[4-[[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine
SMILESC[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCCCN=C(N)N)cc2)c2ccc(N)cc21
InChIInChI=1S/C25H29N7O2S/c1-32-22-7-3-2-6-20(22)24(21-13-8-17(26)16-23(21)32)30-18-9-11-19(12-10-18)31-35(33,34)15-5-4-14-29-25(27)28/h2-3,6-13,16,31H,4-5,14-15H2,1H3,(H6,26,27,28,29,30)/p+1
InChIKeyNCFZNTWSVSJTRI-UHFFFAOYSA-O
MW492.63 g/mol
LogP2.94
Rot. Bonds9

About 2-[4-[[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine

2-[4-[[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine (PubChem CID 3368406) has the molecular formula C25H30N7O2S+ and a molecular weight of 492.63 g/mol. Its IUPAC name is 2-[4-[[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine.

Molecular Properties

Compound Name2-[4-[[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine
PubChem CID3368406
Molecular FormulaC25H30N7O2S+
Molecular Weight492.63 g/mol
Exact Mass492.22
IUPAC Name2-[4-[[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine
SMILESC[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCCCN=C(N)N)cc2)c2ccc(N)cc21
InChIInChI=1S/C25H29N7O2S/c1-32-22-7-3-2-6-20(22)24(21-13-8-17(26)16-23(21)32)30-18-9-11-19(12-10-18)31-35(33,34)15-5-4-14-29-25(27)28/h2-3,6-13,16,31H,4-5,14-15H2,1H3,(H6,26,27,28,29,30)/p+1
InChIKeyNCFZNTWSVSJTRI-UHFFFAOYSA-O
XLogP2.94
TPSA152.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine?
The IUPAC name of 2-[4-[[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine (CID 3368406) is 2-[4-[[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine.
What is the SMILES notation for 2-[4-[[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine?
The canonical SMILES for 2-[4-[[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine is C[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCCCN=C(N)N)cc2)c2ccc(N)cc21.
What is the InChIKey of 2-[4-[[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine?
The InChIKey is NCFZNTWSVSJTRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29N7O2S/c1-32-22-7-3-2-6-20(22)24(21-13-8-17(26)16-23(21)32)30-18-9-11-19(12-10-18)31-35(33,34)15-5-4-14-29-25(27)28/h2-3,6-13,16,31H,4-5,14-15H2,1H3,(H6,26,27,28,29,30)/p+1.
What are the key properties of 2-[4-[[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine?
2-[4-[[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine has a molecular weight of 492.63 g/mol, XLogP of 2.94, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(3-amino-10-methylacridin-10-ium-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine is sourced from PubChem (CID 3368406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).