N-[9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-yl]hydroxylamine bromide

C26H40BrN5O — CID 155569059

IUPACN-[9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-yl]hydroxylamine bromide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cn1c[n+](C)c2ncnc(NO)c21.[Br-]
InChIInChI=1S/C26H40N5O.BrH/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-31-19-30(6)26-24(31)25(29-32)27-18-28-26;/h10,12,14,16,18-19,32H,7-9,11,13,15,17H2,1-6H3,(H,27,28,29);1H/q+1;/p-1/b21-12+,22-14+,23-16+;
InChIKeyRAXBWISXQIACCV-PQXWXIPOSA-M
MW518.54 g/mol
LogP3.21
Rot. Bonds12

About N-[9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-yl]hydroxylamine bromide

N-[9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-yl]hydroxylamine bromide (PubChem CID 155569059) has the molecular formula C26H40BrN5O and a molecular weight of 518.54 g/mol. Its IUPAC name is N-[9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-yl]hydroxylamine bromide.

Molecular Properties

Compound NameN-[9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-yl]hydroxylamine bromide
PubChem CID155569059
Molecular FormulaC26H40BrN5O
Molecular Weight518.54 g/mol
Exact Mass517.24
IUPAC NameN-[9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-yl]hydroxylamine bromide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cn1c[n+](C)c2ncnc(NO)c21.[Br-]
InChIInChI=1S/C26H40N5O.BrH/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-31-19-30(6)26-24(31)25(29-32)27-18-28-26;/h10,12,14,16,18-19,32H,7-9,11,13,15,17H2,1-6H3,(H,27,28,29);1H/q+1;/p-1/b21-12+,22-14+,23-16+;
InChIKeyRAXBWISXQIACCV-PQXWXIPOSA-M
XLogP3.21
TPSA66.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 N-[9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-yl]hydroxylamine bromide?
The IUPAC name of N-[9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-yl]hydroxylamine bromide (CID 155569059) is N-[9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-yl]hydroxylamine bromide.
What is the SMILES notation for N-[9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-yl]hydroxylamine bromide?
The canonical SMILES for N-[9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-yl]hydroxylamine bromide is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cn1c[n+](C)c2ncnc(NO)c21.[Br-].
What is the InChIKey of N-[9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-yl]hydroxylamine bromide?
The InChIKey is RAXBWISXQIACCV-PQXWXIPOSA-M. The full InChI is InChI=1S/C26H40N5O.BrH/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-31-19-30(6)26-24(31)25(29-32)27-18-28-26;/h10,12,14,16,18-19,32H,7-9,11,13,15,17H2,1-6H3,(H,27,28,29);1H/q+1;/p-1/b21-12+,22-14+,23-16+;.
What are the key properties of N-[9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-yl]hydroxylamine bromide?
N-[9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-yl]hydroxylamine bromide has a molecular weight of 518.54 g/mol, XLogP of 3.21, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-yl]hydroxylamine bromide is sourced from PubChem (CID 155569059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).