N-[[2-(4-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine

C25H23N4O2+ — CID 135488716

IUPACN-[[2-(4-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine
SMILESCOc1ccc(-c2cc(=NNc3[nH]c4ccccc4[nH+]3)c3cc(C)cc(C)c3o2)cc1
InChIInChI=1S/C25H22N4O2/c1-15-12-16(2)24-19(13-15)22(14-23(31-24)17-8-10-18(30-3)11-9-17)28-29-25-26-20-6-4-5-7-21(20)27-25/h4-14H,1-3H3,(H2,26,27,29)/p+1
InChIKeyMWTIIVDJZFQABB-UHFFFAOYSA-O
MW411.49 g/mol
LogP4.95
Rot. Bonds4

About N-[[2-(4-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine

N-[[2-(4-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine (PubChem CID 135488716) has the molecular formula C25H23N4O2+ and a molecular weight of 411.49 g/mol. Its IUPAC name is N-[[2-(4-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine.

Molecular Properties

Compound NameN-[[2-(4-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine
PubChem CID135488716
Molecular FormulaC25H23N4O2+
Molecular Weight411.49 g/mol
Exact Mass411.18
IUPAC NameN-[[2-(4-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine
SMILESCOc1ccc(-c2cc(=NNc3[nH]c4ccccc4[nH+]3)c3cc(C)cc(C)c3o2)cc1
InChIInChI=1S/C25H22N4O2/c1-15-12-16(2)24-19(13-15)22(14-23(31-24)17-8-10-18(30-3)11-9-17)28-29-25-26-20-6-4-5-7-21(20)27-25/h4-14H,1-3H3,(H2,26,27,29)/p+1
InChIKeyMWTIIVDJZFQABB-UHFFFAOYSA-O
XLogP4.95
TPSA76.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[2-(4-methoxyphenyl)-6,7-dimethylchromen-4-ylidene]amino]aniline
CID 7730775
N-[(Z)-[6,8-dichloro-2-(4-methoxyphenyl)chromen-4-ylidene]amino]aniline
CID 7730821
4-[(4E)-4-hydroxyimino-6,8-dimethylchromen-2-yl]-2-methoxyphenol
CID 135821399
4,9,14-tris(4-methoxyphenyl)-3,8,13-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 102345821
4-[(4E)-5,7-dimethyl-4-(quinolin-1-ium-2-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol
CID 135615069
N-[(E)-[6-ethyl-2-(4-methylphenyl)chromen-4-ylidene]amino]-1H-benzimidazol-2-amine
CID 6002699
2-(4-methoxyphenyl)-N-pyrrol-1-ylchromen-4-imine
CID 2325646
N-(2,4-dimethoxyphenyl)-4-(6,8-dimethyl-4-oxochromen-2-yl)benzamide
CID 108799946
N-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)-5,7-dimethylchromen-4-imine
CID 20998835
2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-phenylchromen-4-imine
CID 7729859
2-[[2-(4-methoxyphenyl)-6-methylchromen-4-ylidene]amino]-4-methylpentanoate
CID 3466206
2-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)-5,7-dimethylchromen-4-imine
CID 7729878

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine?
The IUPAC name of N-[[2-(4-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine (CID 135488716) is N-[[2-(4-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine.
What is the SMILES notation for N-[[2-(4-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine?
The canonical SMILES for N-[[2-(4-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine is COc1ccc(-c2cc(=NNc3[nH]c4ccccc4[nH+]3)c3cc(C)cc(C)c3o2)cc1.
What is the InChIKey of N-[[2-(4-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine?
The InChIKey is MWTIIVDJZFQABB-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22N4O2/c1-15-12-16(2)24-19(13-15)22(14-23(31-24)17-8-10-18(30-3)11-9-17)28-29-25-26-20-6-4-5-7-21(20)27-25/h4-14H,1-3H3,(H2,26,27,29)/p+1.
What are the key properties of N-[[2-(4-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine?
N-[[2-(4-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine has a molecular weight of 411.49 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine is sourced from PubChem (CID 135488716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).