1,1-bis(5-methylheptan-3-yl)-4-phenylpyrazin-1-ium

C26H43N2+ — CID 69457872

IUPAC1,1-bis(5-methylheptan-3-yl)-4-phenylpyrazin-1-ium
SMILESCCC(C)CC(CC)[N+]1(C(CC)CC(C)CC)C=CN(c2ccccc2)C=C1
InChIInChI=1S/C26H43N2/c1-7-22(5)20-25(9-3)28(26(10-4)21-23(6)8-2)18-16-27(17-19-28)24-14-12-11-13-15-24/h11-19,22-23,25-26H,7-10,20-21H2,1-6H3/q+1
InChIKeyIDOUWFUKOUJJHK-UHFFFAOYSA-N
MW383.64 g/mol
LogP7.70
Rot. Bonds11

About 1,1-bis(5-methylheptan-3-yl)-4-phenylpyrazin-1-ium

1,1-bis(5-methylheptan-3-yl)-4-phenylpyrazin-1-ium (PubChem CID 69457872) has the molecular formula C26H43N2+ and a molecular weight of 383.64 g/mol. Its IUPAC name is 1,1-bis(5-methylheptan-3-yl)-4-phenylpyrazin-1-ium.

Molecular Properties

Compound Name1,1-bis(5-methylheptan-3-yl)-4-phenylpyrazin-1-ium
PubChem CID69457872
Molecular FormulaC26H43N2+
Molecular Weight383.64 g/mol
Exact Mass383.34
IUPAC Name1,1-bis(5-methylheptan-3-yl)-4-phenylpyrazin-1-ium
SMILESCCC(C)CC(CC)[N+]1(C(CC)CC(C)CC)C=CN(c2ccccc2)C=C1
InChIInChI=1S/C26H43N2/c1-7-22(5)20-25(9-3)28(26(10-4)21-23(6)8-2)18-16-27(17-19-28)24-14-12-11-13-15-24/h11-19,22-23,25-26H,7-10,20-21H2,1-6H3/q+1
InChIKeyIDOUWFUKOUJJHK-UHFFFAOYSA-N
XLogP7.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.64
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(5-methylheptan-3-yl)-4-phenylpyrazin-1-ium?
The IUPAC name of 1,1-bis(5-methylheptan-3-yl)-4-phenylpyrazin-1-ium (CID 69457872) is 1,1-bis(5-methylheptan-3-yl)-4-phenylpyrazin-1-ium.
What is the SMILES notation for 1,1-bis(5-methylheptan-3-yl)-4-phenylpyrazin-1-ium?
The canonical SMILES for 1,1-bis(5-methylheptan-3-yl)-4-phenylpyrazin-1-ium is CCC(C)CC(CC)[N+]1(C(CC)CC(C)CC)C=CN(c2ccccc2)C=C1.
What is the InChIKey of 1,1-bis(5-methylheptan-3-yl)-4-phenylpyrazin-1-ium?
The InChIKey is IDOUWFUKOUJJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N2/c1-7-22(5)20-25(9-3)28(26(10-4)21-23(6)8-2)18-16-27(17-19-28)24-14-12-11-13-15-24/h11-19,22-23,25-26H,7-10,20-21H2,1-6H3/q+1.
What are the key properties of 1,1-bis(5-methylheptan-3-yl)-4-phenylpyrazin-1-ium?
1,1-bis(5-methylheptan-3-yl)-4-phenylpyrazin-1-ium has a molecular weight of 383.64 g/mol, XLogP of 7.70, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(5-methylheptan-3-yl)-4-phenylpyrazin-1-ium is sourced from PubChem (CID 69457872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).