[4-[[[amino-(diaminomethylideneamino)methylidene]amino]methyl]cyclohexyl]methyl-triphenylphosphanium;bromomethane

C29H38BrN5P+ — CID 145018883

IUPAC[4-[[[amino-(diaminomethylideneamino)methylidene]amino]methyl]cyclohexyl]methyl-triphenylphosphanium;bromomethane
SMILESCBr.NC(N)=N/C(N)=N/CC1CCC(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H35N5P.CH3Br/c29-27(30)33-28(31)32-20-22-16-18-23(19-17-22)21-34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;1-2/h1-15,22-23H,16-21H2,(H6,29,30,31,32,33);1H3/q+1;
InChIKeyVXUGMMTVVBQEIT-UHFFFAOYSA-N
MW567.54 g/mol
LogP4.39
Rot. Bonds7

About [4-[[[amino-(diaminomethylideneamino)methylidene]amino]methyl]cyclohexyl]methyl-triphenylphosphanium;bromomethane

[4-[[[amino-(diaminomethylideneamino)methylidene]amino]methyl]cyclohexyl]methyl-triphenylphosphanium;bromomethane (PubChem CID 145018883) has the molecular formula C29H38BrN5P+ and a molecular weight of 567.54 g/mol. Its IUPAC name is [4-[[[amino-(diaminomethylideneamino)methylidene]amino]methyl]cyclohexyl]methyl-triphenylphosphanium;bromomethane.

Molecular Properties

Compound Name[4-[[[amino-(diaminomethylideneamino)methylidene]amino]methyl]cyclohexyl]methyl-triphenylphosphanium;bromomethane
PubChem CID145018883
Molecular FormulaC29H38BrN5P+
Molecular Weight567.54 g/mol
Exact Mass566.20
IUPAC Name[4-[[[amino-(diaminomethylideneamino)methylidene]amino]methyl]cyclohexyl]methyl-triphenylphosphanium;bromomethane
SMILESCBr.NC(N)=N/C(N)=N/CC1CCC(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H35N5P.CH3Br/c29-27(30)33-28(31)32-20-22-16-18-23(19-17-22)21-34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;1-2/h1-15,22-23H,16-21H2,(H6,29,30,31,32,33);1H3/q+1;
InChIKeyVXUGMMTVVBQEIT-UHFFFAOYSA-N
XLogP4.39
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.54
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[[amino-(diaminomethylideneamino)methylidene]amino]methyl]cyclohexyl]methyl-triphenylphosphanium;bromomethane?
The IUPAC name of [4-[[[amino-(diaminomethylideneamino)methylidene]amino]methyl]cyclohexyl]methyl-triphenylphosphanium;bromomethane (CID 145018883) is [4-[[[amino-(diaminomethylideneamino)methylidene]amino]methyl]cyclohexyl]methyl-triphenylphosphanium;bromomethane.
What is the SMILES notation for [4-[[[amino-(diaminomethylideneamino)methylidene]amino]methyl]cyclohexyl]methyl-triphenylphosphanium;bromomethane?
The canonical SMILES for [4-[[[amino-(diaminomethylideneamino)methylidene]amino]methyl]cyclohexyl]methyl-triphenylphosphanium;bromomethane is CBr.NC(N)=N/C(N)=N/CC1CCC(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of [4-[[[amino-(diaminomethylideneamino)methylidene]amino]methyl]cyclohexyl]methyl-triphenylphosphanium;bromomethane?
The InChIKey is VXUGMMTVVBQEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5P.CH3Br/c29-27(30)33-28(31)32-20-22-16-18-23(19-17-22)21-34(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;1-2/h1-15,22-23H,16-21H2,(H6,29,30,31,32,33);1H3/q+1;.
What are the key properties of [4-[[[amino-(diaminomethylideneamino)methylidene]amino]methyl]cyclohexyl]methyl-triphenylphosphanium;bromomethane?
[4-[[[amino-(diaminomethylideneamino)methylidene]amino]methyl]cyclohexyl]methyl-triphenylphosphanium;bromomethane has a molecular weight of 567.54 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[amino-(diaminomethylideneamino)methylidene]amino]methyl]cyclohexyl]methyl-triphenylphosphanium;bromomethane is sourced from PubChem (CID 145018883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).