amino-[2-[4-[7-[4-[6-[amino(methylidene)azaniumyl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-methylideneazanium

C35H38N8O2+2 — CID 132850561

IUPACamino-[2-[4-[7-[4-[6-[amino(methylidene)azaniumyl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-methylideneazanium
SMILESC=[N+](N)c1ccc2nc(-c3ccc(OCCCCCCCOc4ccc(-c5nc6ccc([N+](=C)N)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C35H38N8O2/c1-42(36)26-12-18-30-32(22-26)40-34(38-30)24-8-14-28(15-9-24)44-20-6-4-3-5-7-21-45-29-16-10-25(11-17-29)35-39-31-19-13-27(43(2)37)23-33(31)41-35/h8-19,22-23H,1-7,20-21,36-37H2,(H,38,40)(H,39,41)/q+2
InChIKeySERZKQGECRMYQI-UHFFFAOYSA-N
MW602.74 g/mol
LogP6.62
Rot. Bonds14

About amino-[2-[4-[7-[4-[6-[amino(methylidene)azaniumyl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-methylideneazanium

amino-[2-[4-[7-[4-[6-[amino(methylidene)azaniumyl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-methylideneazanium (PubChem CID 132850561) has the molecular formula C35H38N8O2+2 and a molecular weight of 602.74 g/mol. Its IUPAC name is amino-[2-[4-[7-[4-[6-[amino(methylidene)azaniumyl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-methylideneazanium.

Molecular Properties

Compound Nameamino-[2-[4-[7-[4-[6-[amino(methylidene)azaniumyl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-methylideneazanium
PubChem CID132850561
Molecular FormulaC35H38N8O2+2
Molecular Weight602.74 g/mol
Exact Mass602.31
IUPAC Nameamino-[2-[4-[7-[4-[6-[amino(methylidene)azaniumyl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-methylideneazanium
SMILESC=[N+](N)c1ccc2nc(-c3ccc(OCCCCCCCOc4ccc(-c5nc6ccc([N+](=C)N)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C35H38N8O2/c1-42(36)26-12-18-30-32(22-26)40-34(38-30)24-8-14-28(15-9-24)44-20-6-4-3-5-7-21-45-29-16-10-25(11-17-29)35-39-31-19-13-27(43(2)37)23-33(31)41-35/h8-19,22-23H,1-7,20-21,36-37H2,(H,38,40)(H,39,41)/q+2
InChIKeySERZKQGECRMYQI-UHFFFAOYSA-N
XLogP6.62
TPSA133.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze amino-[2-[4-[7-[4-[6-[amino(methylidene)azaniumyl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-methylideneazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole
CID 56656183
2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole
CID 25255576
6-chloro-2-[4-[2-[4-(6-chloro-1H-benzimidazol-2-yl)phenoxy]ethoxy]phenyl]-1H-benzimidazole
CID 25255675
2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole
CID 102447965
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
2-[4-[4-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]butoxy]phenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 162642784
2-[4-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]phenyl]-1H-benzimidazole
CID 24900492
2-(4-hex-5-ynoxyphenyl)-3H-benzimidazole-5-carbaldehyde
CID 87214846
2-[4-(6-bromo-1H-benzimidazol-2-yl)phenoxy]ethanol
CID 103597094
4-(6-propoxy-1H-benzimidazol-2-yl)aniline
CID 82331892
4-[[2-[4-[6-(4-amino-4-iminobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]butanimidamide
CID 138648896
2-[(2-phenyl-3H-benzimidazol-5-yl)oxy]ethanol
CID 84816371

Frequently Asked Questions

What is the IUPAC name of amino-[2-[4-[7-[4-[6-[amino(methylidene)azaniumyl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-methylideneazanium?
The IUPAC name of amino-[2-[4-[7-[4-[6-[amino(methylidene)azaniumyl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-methylideneazanium (CID 132850561) is amino-[2-[4-[7-[4-[6-[amino(methylidene)azaniumyl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-methylideneazanium.
What is the SMILES notation for amino-[2-[4-[7-[4-[6-[amino(methylidene)azaniumyl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-methylideneazanium?
The canonical SMILES for amino-[2-[4-[7-[4-[6-[amino(methylidene)azaniumyl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-methylideneazanium is C=[N+](N)c1ccc2nc(-c3ccc(OCCCCCCCOc4ccc(-c5nc6ccc([N+](=C)N)cc6[nH]5)cc4)cc3)[nH]c2c1.
What is the InChIKey of amino-[2-[4-[7-[4-[6-[amino(methylidene)azaniumyl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-methylideneazanium?
The InChIKey is SERZKQGECRMYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O2/c1-42(36)26-12-18-30-32(22-26)40-34(38-30)24-8-14-28(15-9-24)44-20-6-4-3-5-7-21-45-29-16-10-25(11-17-29)35-39-31-19-13-27(43(2)37)23-33(31)41-35/h8-19,22-23H,1-7,20-21,36-37H2,(H,38,40)(H,39,41)/q+2.
What are the key properties of amino-[2-[4-[7-[4-[6-[amino(methylidene)azaniumyl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-methylideneazanium?
amino-[2-[4-[7-[4-[6-[amino(methylidene)azaniumyl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-methylideneazanium has a molecular weight of 602.74 g/mol, XLogP of 6.62, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[2-[4-[7-[4-[6-[amino(methylidene)azaniumyl]-1H-benzimidazol-2-yl]phenoxy]heptoxy]phenyl]-3H-benzimidazol-5-yl]-methylideneazanium is sourced from PubChem (CID 132850561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).