[(E,2Z)-2-(aminomethylidene)-4-(6-amino-3-pyridinyl)-1-(6-methoxy-1H-benzimidazol-2-yl)but-3-enylidene]azanium

C18H19N6O+ — CID 143659014

IUPAC[(E,2Z)-2-(aminomethylidene)-4-(6-amino-3-pyridinyl)-1-(6-methoxy-1H-benzimidazol-2-yl)but-3-enylidene]azanium
SMILESCOc1ccc2nc(C(=[NH2+])C(=C\N)/C=C/c3ccc(N)nc3)[nH]c2c1
InChIInChI=1S/C18H18N6O/c1-25-13-5-6-14-15(8-13)24-18(23-14)17(21)12(9-19)4-2-11-3-7-16(20)22-10-11/h2-10,21H,19H2,1H3,(H2,20,22)(H,23,24)/p+1/b4-2+,12-9-,21-17?
InChIKeyVFRFBLUCDWLROO-FSHGTRMASA-O
MW335.39 g/mol
LogP0.65
Rot. Bonds5

About [(E,2Z)-2-(aminomethylidene)-4-(6-amino-3-pyridinyl)-1-(6-methoxy-1H-benzimidazol-2-yl)but-3-enylidene]azanium

[(E,2Z)-2-(aminomethylidene)-4-(6-amino-3-pyridinyl)-1-(6-methoxy-1H-benzimidazol-2-yl)but-3-enylidene]azanium (PubChem CID 143659014) has the molecular formula C18H19N6O+ and a molecular weight of 335.39 g/mol. Its IUPAC name is [(E,2Z)-2-(aminomethylidene)-4-(6-amino-3-pyridinyl)-1-(6-methoxy-1H-benzimidazol-2-yl)but-3-enylidene]azanium.

Molecular Properties

Compound Name[(E,2Z)-2-(aminomethylidene)-4-(6-amino-3-pyridinyl)-1-(6-methoxy-1H-benzimidazol-2-yl)but-3-enylidene]azanium
PubChem CID143659014
Molecular FormulaC18H19N6O+
Molecular Weight335.39 g/mol
Exact Mass335.16
IUPAC Name[(E,2Z)-2-(aminomethylidene)-4-(6-amino-3-pyridinyl)-1-(6-methoxy-1H-benzimidazol-2-yl)but-3-enylidene]azanium
SMILESCOc1ccc2nc(C(=[NH2+])C(=C\N)/C=C/c3ccc(N)nc3)[nH]c2c1
InChIInChI=1S/C18H18N6O/c1-25-13-5-6-14-15(8-13)24-18(23-14)17(21)12(9-19)4-2-11-3-7-16(20)22-10-11/h2-10,21H,19H2,1H3,(H2,20,22)(H,23,24)/p+1/b4-2+,12-9-,21-17?
InChIKeyVFRFBLUCDWLROO-FSHGTRMASA-O
XLogP0.65
TPSA128.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(6-methoxy-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 51059619
5-[(1E,3E)-4-(6-methoxyquinolin-2-yl)buta-1,3-dienyl]pyridin-2-amine
CID 118336920
4-[(6-methoxy-1H-benzimidazol-2-yl)methoxy]aniline
CID 65017728
(Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395590
5-[(E)-3-methyliminobut-1-enyl]pyridin-2-amine
CID 123864550
2-(chloromethyl)-6-methoxy-1H-benzimidazole;methane;(6-methoxy-1H-benzimidazol-2-yl)methanol
CID 161003256
N-butyl-6-methoxy-1H-benzimidazole-2-carboxamide
CID 69198696
2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126397816
2-[1,2-dihydroxy-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carbaldehyde
CID 21026309
6-methoxy-2-[(3-methylphenoxy)methyl]-1H-benzimidazole
CID 27408365
4-(6-methoxy-1H-benzimidazol-2-yl)butan-2-amine
CID 65018041
1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxy-3-methyl-2-pyridinyl)ethanone
CID 166824574

Frequently Asked Questions

What is the IUPAC name of [(E,2Z)-2-(aminomethylidene)-4-(6-amino-3-pyridinyl)-1-(6-methoxy-1H-benzimidazol-2-yl)but-3-enylidene]azanium?
The IUPAC name of [(E,2Z)-2-(aminomethylidene)-4-(6-amino-3-pyridinyl)-1-(6-methoxy-1H-benzimidazol-2-yl)but-3-enylidene]azanium (CID 143659014) is [(E,2Z)-2-(aminomethylidene)-4-(6-amino-3-pyridinyl)-1-(6-methoxy-1H-benzimidazol-2-yl)but-3-enylidene]azanium.
What is the SMILES notation for [(E,2Z)-2-(aminomethylidene)-4-(6-amino-3-pyridinyl)-1-(6-methoxy-1H-benzimidazol-2-yl)but-3-enylidene]azanium?
The canonical SMILES for [(E,2Z)-2-(aminomethylidene)-4-(6-amino-3-pyridinyl)-1-(6-methoxy-1H-benzimidazol-2-yl)but-3-enylidene]azanium is COc1ccc2nc(C(=[NH2+])C(=C\N)/C=C/c3ccc(N)nc3)[nH]c2c1.
What is the InChIKey of [(E,2Z)-2-(aminomethylidene)-4-(6-amino-3-pyridinyl)-1-(6-methoxy-1H-benzimidazol-2-yl)but-3-enylidene]azanium?
The InChIKey is VFRFBLUCDWLROO-FSHGTRMASA-O. The full InChI is InChI=1S/C18H18N6O/c1-25-13-5-6-14-15(8-13)24-18(23-14)17(21)12(9-19)4-2-11-3-7-16(20)22-10-11/h2-10,21H,19H2,1H3,(H2,20,22)(H,23,24)/p+1/b4-2+,12-9-,21-17?.
What are the key properties of [(E,2Z)-2-(aminomethylidene)-4-(6-amino-3-pyridinyl)-1-(6-methoxy-1H-benzimidazol-2-yl)but-3-enylidene]azanium?
[(E,2Z)-2-(aminomethylidene)-4-(6-amino-3-pyridinyl)-1-(6-methoxy-1H-benzimidazol-2-yl)but-3-enylidene]azanium has a molecular weight of 335.39 g/mol, XLogP of 0.65, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2Z)-2-(aminomethylidene)-4-(6-amino-3-pyridinyl)-1-(6-methoxy-1H-benzimidazol-2-yl)but-3-enylidene]azanium is sourced from PubChem (CID 143659014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).