(E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium

C12H18BrN4O2+ — CID 7971789

IUPAC(E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium
SMILESCCCOc1c(Br)cc(/C=[NH+]/N=C(N)N)cc1OC
InChIInChI=1S/C12H17BrN4O2/c1-3-4-19-11-9(13)5-8(6-10(11)18-2)7-16-17-12(14)15/h5-7H,3-4H2,1-2H3,(H4,14,15,17)/p+1/b16-7+
InChIKeyCFMVKRWBQAVGEU-FRKPEAEDSA-O
MW330.21 g/mol
LogP-0.07
Rot. Bonds6

About (E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium

(E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium (PubChem CID 7971789) has the molecular formula C12H18BrN4O2+ and a molecular weight of 330.21 g/mol. Its IUPAC name is (E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium.

Molecular Properties

Compound Name(E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium
PubChem CID7971789
Molecular FormulaC12H18BrN4O2+
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Name(E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium
SMILESCCCOc1c(Br)cc(/C=[NH+]/N=C(N)N)cc1OC
InChIInChI=1S/C12H17BrN4O2/c1-3-4-19-11-9(13)5-8(6-10(11)18-2)7-16-17-12(14)15/h5-7H,3-4H2,1-2H3,(H4,14,15,17)/p+1/b16-7+
InChIKeyCFMVKRWBQAVGEU-FRKPEAEDSA-O
XLogP-0.07
TPSA96.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
(3-borono-5-formyl-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium
CID 140931997
(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium
CID 9017530
1-bromo-3-methoxy-5-methyl-2-propoxybenzene
CID 19887974
2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]guanidine
CID 168592039
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
N-[(E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]cyclopropanecarboxamide
CID 6908744
[(Z)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]urea
CID 110539433
methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate
CID 2688356
N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline
CID 7971829
3-bromo-N,5-dimethoxy-4-propoxybenzamide
CID 51279320

Frequently Asked Questions

What is the IUPAC name of (E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium?
The IUPAC name of (E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium (CID 7971789) is (E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium.
What is the SMILES notation for (E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium?
The canonical SMILES for (E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium is CCCOc1c(Br)cc(/C=[NH+]/N=C(N)N)cc1OC.
What is the InChIKey of (E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium?
The InChIKey is CFMVKRWBQAVGEU-FRKPEAEDSA-O. The full InChI is InChI=1S/C12H17BrN4O2/c1-3-4-19-11-9(13)5-8(6-10(11)18-2)7-16-17-12(14)15/h5-7H,3-4H2,1-2H3,(H4,14,15,17)/p+1/b16-7+.
What are the key properties of (E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium?
(E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium has a molecular weight of 330.21 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium is sourced from PubChem (CID 7971789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).