(4-morpholin-4-ylphenyl)imino-[4-(6-phenylmethoxy-1H-benzimidazol-2-yl)benzoyl]iminoazanium

C31H27N6O3+ — CID 174690511

IUPAC(4-morpholin-4-ylphenyl)imino-[4-(6-phenylmethoxy-1H-benzimidazol-2-yl)benzoyl]iminoazanium
SMILESO=C(N=[N+]=Nc1ccc(N2CCOCC2)cc1)c1ccc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)cc1
InChIInChI=1S/C31H26N6O3/c38-31(35-36-34-25-10-12-26(13-11-25)37-16-18-39-19-17-37)24-8-6-23(7-9-24)30-32-28-15-14-27(20-29(28)33-30)40-21-22-4-2-1-3-5-22/h1-15,20H,16-19,21H2/p+1
InChIKeyYQCHQTZXWWNIJZ-UHFFFAOYSA-O
MW531.60 g/mol
LogP6.09
Rot. Bonds7

About (4-morpholin-4-ylphenyl)imino-[4-(6-phenylmethoxy-1H-benzimidazol-2-yl)benzoyl]iminoazanium

(4-morpholin-4-ylphenyl)imino-[4-(6-phenylmethoxy-1H-benzimidazol-2-yl)benzoyl]iminoazanium (PubChem CID 174690511) has the molecular formula C31H27N6O3+ and a molecular weight of 531.60 g/mol. Its IUPAC name is (4-morpholin-4-ylphenyl)imino-[4-(6-phenylmethoxy-1H-benzimidazol-2-yl)benzoyl]iminoazanium.

Molecular Properties

Compound Name(4-morpholin-4-ylphenyl)imino-[4-(6-phenylmethoxy-1H-benzimidazol-2-yl)benzoyl]iminoazanium
PubChem CID174690511
Molecular FormulaC31H27N6O3+
Molecular Weight531.60 g/mol
Exact Mass531.21
IUPAC Name(4-morpholin-4-ylphenyl)imino-[4-(6-phenylmethoxy-1H-benzimidazol-2-yl)benzoyl]iminoazanium
SMILESO=C(N=[N+]=Nc1ccc(N2CCOCC2)cc1)c1ccc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)cc1
InChIInChI=1S/C31H26N6O3/c38-31(35-36-34-25-10-12-26(13-11-25)37-16-18-39-19-17-37)24-8-6-23(7-9-24)30-32-28-15-14-27(20-29(28)33-30)40-21-22-4-2-1-3-5-22/h1-15,20H,16-19,21H2/p+1
InChIKeyYQCHQTZXWWNIJZ-UHFFFAOYSA-O
XLogP6.09
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-morpholin-4-ylphenyl)imino-[4-(6-phenylmethoxy-1H-benzimidazol-2-yl)benzoyl]iminoazanium?
The IUPAC name of (4-morpholin-4-ylphenyl)imino-[4-(6-phenylmethoxy-1H-benzimidazol-2-yl)benzoyl]iminoazanium (CID 174690511) is (4-morpholin-4-ylphenyl)imino-[4-(6-phenylmethoxy-1H-benzimidazol-2-yl)benzoyl]iminoazanium.
What is the SMILES notation for (4-morpholin-4-ylphenyl)imino-[4-(6-phenylmethoxy-1H-benzimidazol-2-yl)benzoyl]iminoazanium?
The canonical SMILES for (4-morpholin-4-ylphenyl)imino-[4-(6-phenylmethoxy-1H-benzimidazol-2-yl)benzoyl]iminoazanium is O=C(N=[N+]=Nc1ccc(N2CCOCC2)cc1)c1ccc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)cc1.
What is the InChIKey of (4-morpholin-4-ylphenyl)imino-[4-(6-phenylmethoxy-1H-benzimidazol-2-yl)benzoyl]iminoazanium?
The InChIKey is YQCHQTZXWWNIJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H26N6O3/c38-31(35-36-34-25-10-12-26(13-11-25)37-16-18-39-19-17-37)24-8-6-23(7-9-24)30-32-28-15-14-27(20-29(28)33-30)40-21-22-4-2-1-3-5-22/h1-15,20H,16-19,21H2/p+1.
What are the key properties of (4-morpholin-4-ylphenyl)imino-[4-(6-phenylmethoxy-1H-benzimidazol-2-yl)benzoyl]iminoazanium?
(4-morpholin-4-ylphenyl)imino-[4-(6-phenylmethoxy-1H-benzimidazol-2-yl)benzoyl]iminoazanium has a molecular weight of 531.60 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-morpholin-4-ylphenyl)imino-[4-(6-phenylmethoxy-1H-benzimidazol-2-yl)benzoyl]iminoazanium is sourced from PubChem (CID 174690511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).