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

C27H42N5O+ — CID 11179289

IUPACN-methoxy-9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-amine
SMILESCONc1ncnc2c1n(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c[n+]2C
InChIInChI=1S/C27H42N5O/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)17-18-32-20-31(6)27-25(32)26(30-33-7)28-19-29-27/h11,13,15,17,19-20H,8-10,12,14,16,18H2,1-7H3,(H,28,29,30)/q+1/b22-13+,23-15+,24-17+
InChIKeyBPVXQPOOGQHNQS-IYRYOAFKSA-N
MW452.67 g/mol
LogP6.37
Rot. Bonds13

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

N-methoxy-9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-amine (PubChem CID 11179289) has the molecular formula C27H42N5O+ and a molecular weight of 452.67 g/mol. Its IUPAC name is N-methoxy-9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-amine.

Molecular Properties

Compound NameN-methoxy-9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-amine
PubChem CID11179289
Molecular FormulaC27H42N5O+
Molecular Weight452.67 g/mol
Exact Mass452.34
IUPAC NameN-methoxy-9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-amine
SMILESCONc1ncnc2c1n(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c[n+]2C
InChIInChI=1S/C27H42N5O/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)17-18-32-20-31(6)27-25(32)26(30-33-7)28-19-29-27/h11,13,15,17,19-20H,8-10,12,14,16,18H2,1-7H3,(H,28,29,30)/q+1/b22-13+,23-15+,24-17+
InChIKeyBPVXQPOOGQHNQS-IYRYOAFKSA-N
XLogP6.37
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.67
LogP ≤ 56.37
H-Bond Donors ≤ 51
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-methoxy-9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-amine?
The IUPAC name of N-methoxy-9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-amine (CID 11179289) is N-methoxy-9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-amine.
What is the SMILES notation for N-methoxy-9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-amine?
The canonical SMILES for N-methoxy-9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-amine is CONc1ncnc2c1n(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c[n+]2C.
What is the InChIKey of N-methoxy-9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-amine?
The InChIKey is BPVXQPOOGQHNQS-IYRYOAFKSA-N. The full InChI is InChI=1S/C27H42N5O/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)17-18-32-20-31(6)27-25(32)26(30-33-7)28-19-29-27/h11,13,15,17,19-20H,8-10,12,14,16,18H2,1-7H3,(H,28,29,30)/q+1/b22-13+,23-15+,24-17+.
What are the key properties of N-methoxy-9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-amine?
N-methoxy-9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-amine has a molecular weight of 452.67 g/mol, XLogP of 6.37, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-amine is sourced from PubChem (CID 11179289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).