N-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine

C23H25BrN3O+ — CID 11862488

IUPACN-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine
SMILESCc1ccc2c(c1)c1c3n2CC[NH+](C=C(NO)c2ccc(Br)cc2)[C@@H]3CCC1
InChIInChI=1S/C23H24BrN3O/c1-15-5-10-21-19(13-15)18-3-2-4-22-23(18)27(21)12-11-26(22)14-20(25-28)16-6-8-17(24)9-7-16/h5-10,13-14,22,25,28H,2-4,11-12H2,1H3/p+1/t22-/m1/s1
InChIKeyMBHSLLQMHNTYDW-JOCHJYFZSA-O
MW439.38 g/mol
LogP3.97
Rot. Bonds3

About N-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine

N-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine (PubChem CID 11862488) has the molecular formula C23H25BrN3O+ and a molecular weight of 439.38 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine
PubChem CID11862488
Molecular FormulaC23H25BrN3O+
Molecular Weight439.38 g/mol
Exact Mass438.12
IUPAC NameN-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine
SMILESCc1ccc2c(c1)c1c3n2CC[NH+](C=C(NO)c2ccc(Br)cc2)[C@@H]3CCC1
InChIInChI=1S/C23H24BrN3O/c1-15-5-10-21-19(13-15)18-3-2-4-22-23(18)27(21)12-11-26(22)14-20(25-28)16-6-8-17(24)9-7-16/h5-10,13-14,22,25,28H,2-4,11-12H2,1H3/p+1/t22-/m1/s1
InChIKeyMBHSLLQMHNTYDW-JOCHJYFZSA-O
XLogP3.97
TPSA41.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine
CID 11862489
(2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol
CID 7069242
N-[1-(4-bromophenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethylidene]hydroxylamine
CID 2840523
1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate
CID 44656021
diethyl-[(2R)-2-hydroxy-3-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propyl]azanium
CID 11861198
2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol
CID 7464016
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide
CID 7376250
(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 827442
(5S)-14-methyl-6-(naphthalen-2-ylmethyl)-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 7464007
(5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 7463969
12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid
CID 87629077
ethene;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 142459024

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine?
The IUPAC name of N-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine (CID 11862488) is N-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine.
What is the SMILES notation for N-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine?
The canonical SMILES for N-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine is Cc1ccc2c(c1)c1c3n2CC[NH+](C=C(NO)c2ccc(Br)cc2)[C@@H]3CCC1.
What is the InChIKey of N-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine?
The InChIKey is MBHSLLQMHNTYDW-JOCHJYFZSA-O. The full InChI is InChI=1S/C23H24BrN3O/c1-15-5-10-21-19(13-15)18-3-2-4-22-23(18)27(21)12-11-26(22)14-20(25-28)16-6-8-17(24)9-7-16/h5-10,13-14,22,25,28H,2-4,11-12H2,1H3/p+1/t22-/m1/s1.
What are the key properties of N-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine?
N-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine has a molecular weight of 439.38 g/mol, XLogP of 3.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine is sourced from PubChem (CID 11862488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).