[(Z)-[(5R)-3-(4-bromophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]urea

C17H22BrN5O3 — CID 26779388

IUPAC[(Z)-[(5R)-3-(4-bromophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]urea
SMILESCC1(C)C(c2ccc(Br)cc2)=[N+]([O-])[C@@]2(CCCCC2=NNC(N)=O)N1O
InChIInChI=1S/C17H22BrN5O3/c1-16(2)14(11-6-8-12(18)9-7-11)22(25)17(23(16)26)10-4-3-5-13(17)20-21-15(19)24/h6-9,26H,3-5,10H2,1-2H3,(H3,19,21,24)/t17-/m0/s1
InChIKeyNWCOFYPJFKGRTJ-KRWDZBQOSA-N
MW424.30 g/mol
LogP2.53
Rot. Bonds2

About [(Z)-[(5R)-3-(4-bromophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]urea

[(Z)-[(5R)-3-(4-bromophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]urea (PubChem CID 26779388) has the molecular formula C17H22BrN5O3 and a molecular weight of 424.30 g/mol. Its IUPAC name is [(Z)-[(5R)-3-(4-bromophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]urea.

Molecular Properties

Compound Name[(Z)-[(5R)-3-(4-bromophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]urea
PubChem CID26779388
Molecular FormulaC17H22BrN5O3
Molecular Weight424.30 g/mol
Exact Mass423.09
IUPAC Name[(Z)-[(5R)-3-(4-bromophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]urea
SMILESCC1(C)C(c2ccc(Br)cc2)=[N+]([O-])[C@@]2(CCCCC2=NNC(N)=O)N1O
InChIInChI=1S/C17H22BrN5O3/c1-16(2)14(11-6-8-12(18)9-7-11)22(25)17(23(16)26)10-4-3-5-13(17)20-21-15(19)24/h6-9,26H,3-5,10H2,1-2H3,(H3,19,21,24)/t17-/m0/s1
InChIKeyNWCOFYPJFKGRTJ-KRWDZBQOSA-N
XLogP2.53
TPSA117.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(5R)-3-(4-bromophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]urea?
The IUPAC name of [(Z)-[(5R)-3-(4-bromophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]urea (CID 26779388) is [(Z)-[(5R)-3-(4-bromophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]urea.
What is the SMILES notation for [(Z)-[(5R)-3-(4-bromophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]urea?
The canonical SMILES for [(Z)-[(5R)-3-(4-bromophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]urea is CC1(C)C(c2ccc(Br)cc2)=[N+]([O-])[C@@]2(CCCCC2=NNC(N)=O)N1O.
What is the InChIKey of [(Z)-[(5R)-3-(4-bromophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]urea?
The InChIKey is NWCOFYPJFKGRTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22BrN5O3/c1-16(2)14(11-6-8-12(18)9-7-11)22(25)17(23(16)26)10-4-3-5-13(17)20-21-15(19)24/h6-9,26H,3-5,10H2,1-2H3,(H3,19,21,24)/t17-/m0/s1.
What are the key properties of [(Z)-[(5R)-3-(4-bromophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]urea?
[(Z)-[(5R)-3-(4-bromophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]urea has a molecular weight of 424.30 g/mol, XLogP of 2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(5R)-3-(4-bromophenyl)-1-hydroxy-2,2-dimethyl-4-oxido-1-aza-4-azoniaspiro[4.5]dec-3-en-6-ylidene]amino]urea is sourced from PubChem (CID 26779388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).