[6-(diaminomethylideneamino)-3-oxohexyl]-triphenylphosphanium bromide

C25H29BrN3OP — CID 167553273

IUPAC[6-(diaminomethylideneamino)-3-oxohexyl]-triphenylphosphanium bromide
SMILESNC(N)=NCCCC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C25H29N3OP.BrH/c26-25(27)28-19-10-11-21(29)18-20-30(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24;/h1-9,12-17H,10-11,18-20H2,(H4,26,27,28);1H/q+1;/p-1
InChIKeyFCZUWQYJHCXSNB-UHFFFAOYSA-M
MW498.41 g/mol
LogP-0.00
Rot. Bonds10

About [6-(diaminomethylideneamino)-3-oxohexyl]-triphenylphosphanium bromide

[6-(diaminomethylideneamino)-3-oxohexyl]-triphenylphosphanium bromide (PubChem CID 167553273) has the molecular formula C25H29BrN3OP and a molecular weight of 498.41 g/mol. Its IUPAC name is [6-(diaminomethylideneamino)-3-oxohexyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[6-(diaminomethylideneamino)-3-oxohexyl]-triphenylphosphanium bromide
PubChem CID167553273
Molecular FormulaC25H29BrN3OP
Molecular Weight498.41 g/mol
Exact Mass497.12
IUPAC Name[6-(diaminomethylideneamino)-3-oxohexyl]-triphenylphosphanium bromide
SMILESNC(N)=NCCCC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C25H29N3OP.BrH/c26-25(27)28-19-10-11-21(29)18-20-30(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24;/h1-9,12-17H,10-11,18-20H2,(H4,26,27,28);1H/q+1;/p-1
InChIKeyFCZUWQYJHCXSNB-UHFFFAOYSA-M
XLogP-0.00
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

[3-oxo-6-(2H-triazol-4-yl)hexyl]-triphenylphosphanium bromide
CID 167694373
2-carboxyethyl(triphenyl)phosphanium;molecular bromine;bromide
CID 102601236
2-carboxyethyl(triphenyl)phosphanium;hydrochloride
CID 87824769
ethane;2-(6-oxo-7-phenylheptyl)guanidine
CID 142891810
(3-amino-3-oxopropyl)-triphenylphosphanium acetate
CID 139243684
(3-methoxy-3-oxopropyl)-triphenylphosphanium
CID 6332300
3-bromopropyl-(4-carboxyphenyl)-diphenylphosphanium
CID 155644399
3-triphenylphosphaniumylpropanoate;hydrobromide
CID 131665697
[(1R)-1-benzamido-4-(diaminomethylideneamino)butyl]boronic acid
CID 134142089
2-[3-(benzenesulfonyl)propyl]guanidine
CID 51131551
triphenyl(2-triphenylphosphaniumylethyl)phosphanium dibromide
CID 2785215
2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid
CID 11371163

Frequently Asked Questions

What is the IUPAC name of [6-(diaminomethylideneamino)-3-oxohexyl]-triphenylphosphanium bromide?
The IUPAC name of [6-(diaminomethylideneamino)-3-oxohexyl]-triphenylphosphanium bromide (CID 167553273) is [6-(diaminomethylideneamino)-3-oxohexyl]-triphenylphosphanium bromide.
What is the SMILES notation for [6-(diaminomethylideneamino)-3-oxohexyl]-triphenylphosphanium bromide?
The canonical SMILES for [6-(diaminomethylideneamino)-3-oxohexyl]-triphenylphosphanium bromide is NC(N)=NCCCC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [6-(diaminomethylideneamino)-3-oxohexyl]-triphenylphosphanium bromide?
The InChIKey is FCZUWQYJHCXSNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H29N3OP.BrH/c26-25(27)28-19-10-11-21(29)18-20-30(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24;/h1-9,12-17H,10-11,18-20H2,(H4,26,27,28);1H/q+1;/p-1.
What are the key properties of [6-(diaminomethylideneamino)-3-oxohexyl]-triphenylphosphanium bromide?
[6-(diaminomethylideneamino)-3-oxohexyl]-triphenylphosphanium bromide has a molecular weight of 498.41 g/mol, XLogP of -0.00, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diaminomethylideneamino)-3-oxohexyl]-triphenylphosphanium bromide is sourced from PubChem (CID 167553273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).