(3-borono-5-formyl-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium

C12H18BN4O4+ — CID 140931997

IUPAC(3-borono-5-formyl-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium
SMILESCCCOc1c(C=O)cc(C=[NH+]N=C(N)N)cc1B(O)O
InChIInChI=1S/C12H17BN4O4/c1-2-3-21-11-9(7-18)4-8(5-10(11)13(19)20)6-16-17-12(14)15/h4-7,19-20H,2-3H2,1H3,(H4,14,15,17)/p+1
InChIKeyUFOVUHCBQOITCV-UHFFFAOYSA-O
MW293.11 g/mol
LogP-3.34
Rot. Bonds7

About (3-borono-5-formyl-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium

(3-borono-5-formyl-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium (PubChem CID 140931997) has the molecular formula C12H18BN4O4+ and a molecular weight of 293.11 g/mol. Its IUPAC name is (3-borono-5-formyl-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium.

Molecular Properties

Compound Name(3-borono-5-formyl-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium
PubChem CID140931997
Molecular FormulaC12H18BN4O4+
Molecular Weight293.11 g/mol
Exact Mass293.14
IUPAC Name(3-borono-5-formyl-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium
SMILESCCCOc1c(C=O)cc(C=[NH+]N=C(N)N)cc1B(O)O
InChIInChI=1S/C12H17BN4O4/c1-2-3-21-11-9(7-18)4-8(5-10(11)13(19)20)6-16-17-12(14)15/h4-7,19-20H,2-3H2,1H3,(H4,14,15,17)/p+1
InChIKeyUFOVUHCBQOITCV-UHFFFAOYSA-O
XLogP-3.34
TPSA145.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 5-3.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium
CID 9017543
(E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium
CID 7971789
(Z)-(diaminomethylideneamino)-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylidene]azanium
CID 11935922
2-[(E)-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2,3-dipropoxyphenyl]methylideneamino]guanidine;dihydrochloride
CID 45263357
3,5-dibromo-2-propoxybenzaldehyde
CID 2167921
(diaminomethylideneamino)-[(4-methylphenyl)methylidene]azanium
CID 172510521
(Z)-(diaminomethylideneamino)-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]azanium
CID 11935921
(3-fluoro-2-formyl-4-propoxyphenyl)boronic acid
CID 164896175
(4-ethoxy-2-formylphenyl)boronic acid
CID 52987974
2-(2-methoxyethoxy)-3-propoxybenzaldehyde
CID 86623125
(Z)-(diaminomethylideneamino)-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]azanium
CID 11935947
(E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium
CID 9058127

Frequently Asked Questions

What is the IUPAC name of (3-borono-5-formyl-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium?
The IUPAC name of (3-borono-5-formyl-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium (CID 140931997) is (3-borono-5-formyl-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium.
What is the SMILES notation for (3-borono-5-formyl-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium?
The canonical SMILES for (3-borono-5-formyl-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium is CCCOc1c(C=O)cc(C=[NH+]N=C(N)N)cc1B(O)O.
What is the InChIKey of (3-borono-5-formyl-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium?
The InChIKey is UFOVUHCBQOITCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17BN4O4/c1-2-3-21-11-9(7-18)4-8(5-10(11)13(19)20)6-16-17-12(14)15/h4-7,19-20H,2-3H2,1H3,(H4,14,15,17)/p+1.
What are the key properties of (3-borono-5-formyl-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium?
(3-borono-5-formyl-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium has a molecular weight of 293.11 g/mol, XLogP of -3.34, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-borono-5-formyl-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium is sourced from PubChem (CID 140931997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).